6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-3-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine

C71H80F4N6O4 — CID 159585161

IUPAC6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-3-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)(C)c1ccc2c(c1)CN(c1ccc(F)cc1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1cccc(C(F)(F)F)c1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1ccccn1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1cccnc1)CO2
InChIInChI=1S/C19H20F3NO.C18H20FNO.2C17H20N2O/c1-18(2,3)14-7-8-17-13(9-14)11-23(12-24-17)16-6-4-5-15(10-16)19(20,21)22;1-18(2,3)14-4-9-17-13(10-14)11-20(12-21-17)16-7-5-15(19)6-8-16;1-17(2,3)14-6-7-16-13(9-14)11-19(12-20-16)15-5-4-8-18-10-15;1-17(2,3)14-7-8-15-13(10-14)11-19(12-20-15)16-6-4-5-9-18-16/h4-10H,11-12H2,1-3H3;4-10H,11-12H2,1-3H3;2*4-10H,11-12H2,1-3H3
InChIKeyMJNFYRLXRKMTMH-UHFFFAOYSA-N
MW1157.45 g/mol
LogP17.31
Rot. Bonds4

About 6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-3-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine

6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-3-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 159585161) has the molecular formula C71H80F4N6O4 and a molecular weight of 1157.45 g/mol. Its IUPAC name is 6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-3-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-3-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine
PubChem CID159585161
Molecular FormulaC71H80F4N6O4
Molecular Weight1157.45 g/mol
Exact Mass1156.62
IUPAC Name6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-3-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)(C)c1ccc2c(c1)CN(c1ccc(F)cc1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1cccc(C(F)(F)F)c1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1ccccn1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1cccnc1)CO2
InChIInChI=1S/C19H20F3NO.C18H20FNO.2C17H20N2O/c1-18(2,3)14-7-8-17-13(9-14)11-23(12-24-17)16-6-4-5-15(10-16)19(20,21)22;1-18(2,3)14-4-9-17-13(10-14)11-20(12-21-17)16-7-5-15(19)6-8-16;1-17(2,3)14-6-7-16-13(9-14)11-19(12-20-16)15-5-4-8-18-10-15;1-17(2,3)14-7-8-15-13(10-14)11-19(12-20-15)16-6-4-5-9-18-16/h4-10H,11-12H2,1-3H3;4-10H,11-12H2,1-3H3;2*4-10H,11-12H2,1-3H3
InChIKeyMJNFYRLXRKMTMH-UHFFFAOYSA-N
XLogP17.31
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001157.45
LogP ≤ 517.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-3-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine with MolForge

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Related Compounds

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N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-(2-methoxy-5-propan-2-ylphenyl)-1-methyl-3,6-dihydro-2H-pyridin-5-yl]methyl]-5-morpholin-4-ylpyridin-2-amine
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5-fluoro-4-(2-fluorophenyl)-N-[3-[(4-methoxyphenyl)methyliminomethylideneamino]propyl]-N,12,17-trimethyl-11-oxa-1,3,9,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-2,4,6,8,13,15,17-heptaen-8-amine
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3-(1H-benzimidazol-2-yl)-6-tert-butyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(3-imidazol-1-ylpropyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-phenyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-2,4-dihydro-1,3-benzoxazine
CID 157151363
3-(4-Tert-butylphenyl)-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2-methylpropyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine;6,7-difluoro-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-fluoro-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-[1,1,1,3,3,3-hexafluoro-2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-phenyl-2,4-dihydro-1,3-benzoxazine;3-pyridin-2-yl-2,4-dihydropyrido[3,2-e][1,3]oxazine
CID 157443783
3-(1H-benzimidazol-2-yl)-6-tert-butyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(3-imidazol-1-ylpropyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-phenyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-2,4-dihydro-1,3-benzoxazine
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4-Ethyl-2-(4-methoxy-3-methylphenyl)pyrimidine;2-ethyl-6-[4-methoxy-3-(trifluoromethyl)phenyl]pyridine;2-(4-methoxy-3-methylphenyl)-6-methylpyridin-3-amine;2-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylpyrimidine
CID 157931606
6,7-Difluoro-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-fluoro-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-[1,1,1,3,3,3-hexafluoro-2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-phenyl-2,4-dihydro-1,3-benzoxazine;3-pyridin-2-yl-2,4-dihydropyrido[2,3-e][1,3]oxazine
CID 158122850
(E)-1-(4-benzylpiperazin-1-yl)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one;(E)-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one;(E)-1-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one;(E)-1-[5-(2-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one;(E)-1-[4-(4-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one;(E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
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3-(1H-benzimidazol-2-yl)-6-tert-butyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-(3-imidazol-1-ylpropyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-phenyl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-4-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyrimidin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-2,4-dihydro-1,3-benzoxazine
CID 158553762

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-3-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-3-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine (CID 159585161) is 6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-3-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-3-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-3-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine is CC(C)(C)c1ccc2c(c1)CN(c1ccc(F)cc1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1cccc(C(F)(F)F)c1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1ccccn1)CO2.CC(C)(C)c1ccc2c(c1)CN(c1cccnc1)CO2.
What is the InChIKey of 6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-3-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is MJNFYRLXRKMTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO.C18H20FNO.2C17H20N2O/c1-18(2,3)14-7-8-17-13(9-14)11-23(12-24-17)16-6-4-5-15(10-16)19(20,21)22;1-18(2,3)14-4-9-17-13(10-14)11-20(12-21-17)16-7-5-15(19)6-8-16;1-17(2,3)14-6-7-16-13(9-14)11-19(12-20-16)15-5-4-8-18-10-15;1-17(2,3)14-7-8-15-13(10-14)11-19(12-20-15)16-6-4-5-9-18-16/h4-10H,11-12H2,1-3H3;4-10H,11-12H2,1-3H3;2*4-10H,11-12H2,1-3H3.
What are the key properties of 6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-3-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine?
6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-3-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 1157.45 g/mol, XLogP of 17.31, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-(4-fluorophenyl)-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-2-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-pyridin-3-yl-2,4-dihydro-1,3-benzoxazine;6-tert-butyl-3-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 159585161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).