3-tert-butyl-6-(4-fluorophenyl)-8-[6-(trifluoromethyl)-3-pyridinyl]-2,4-dihydro-1,3-benzoxazine

C24H22F4N2O — CID 86718603

IUPAC3-tert-butyl-6-(4-fluorophenyl)-8-[6-(trifluoromethyl)-3-pyridinyl]-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)(C)N1COc2c(cc(-c3ccc(F)cc3)cc2-c2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C24H22F4N2O/c1-23(2,3)30-13-18-10-17(15-4-7-19(25)8-5-15)11-20(22(18)31-14-30)16-6-9-21(29-12-16)24(26,27)28/h4-12H,13-14H2,1-3H3
InChIKeyJGFAGOKGYOQIGC-UHFFFAOYSA-N
MW430.45 g/mol
LogP6.52
Rot. Bonds2

About 3-tert-butyl-6-(4-fluorophenyl)-8-[6-(trifluoromethyl)-3-pyridinyl]-2,4-dihydro-1,3-benzoxazine

3-tert-butyl-6-(4-fluorophenyl)-8-[6-(trifluoromethyl)-3-pyridinyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 86718603) has the molecular formula C24H22F4N2O and a molecular weight of 430.45 g/mol. Its IUPAC name is 3-tert-butyl-6-(4-fluorophenyl)-8-[6-(trifluoromethyl)-3-pyridinyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-tert-butyl-6-(4-fluorophenyl)-8-[6-(trifluoromethyl)-3-pyridinyl]-2,4-dihydro-1,3-benzoxazine
PubChem CID86718603
Molecular FormulaC24H22F4N2O
Molecular Weight430.45 g/mol
Exact Mass430.17
IUPAC Name3-tert-butyl-6-(4-fluorophenyl)-8-[6-(trifluoromethyl)-3-pyridinyl]-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)(C)N1COc2c(cc(-c3ccc(F)cc3)cc2-c2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C24H22F4N2O/c1-23(2,3)30-13-18-10-17(15-4-7-19(25)8-5-15)11-20(22(18)31-14-30)16-6-9-21(29-12-16)24(26,27)28/h4-12H,13-14H2,1-3H3
InChIKeyJGFAGOKGYOQIGC-UHFFFAOYSA-N
XLogP6.52
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.45
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-(4-fluorophenyl)-8-[6-(trifluoromethyl)-3-pyridinyl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-tert-butyl-6-(4-fluorophenyl)-8-[6-(trifluoromethyl)-3-pyridinyl]-2,4-dihydro-1,3-benzoxazine (CID 86718603) is 3-tert-butyl-6-(4-fluorophenyl)-8-[6-(trifluoromethyl)-3-pyridinyl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-tert-butyl-6-(4-fluorophenyl)-8-[6-(trifluoromethyl)-3-pyridinyl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-tert-butyl-6-(4-fluorophenyl)-8-[6-(trifluoromethyl)-3-pyridinyl]-2,4-dihydro-1,3-benzoxazine is CC(C)(C)N1COc2c(cc(-c3ccc(F)cc3)cc2-c2ccc(C(F)(F)F)nc2)C1.
What is the InChIKey of 3-tert-butyl-6-(4-fluorophenyl)-8-[6-(trifluoromethyl)-3-pyridinyl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is JGFAGOKGYOQIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N2O/c1-23(2,3)30-13-18-10-17(15-4-7-19(25)8-5-15)11-20(22(18)31-14-30)16-6-9-21(29-12-16)24(26,27)28/h4-12H,13-14H2,1-3H3.
What are the key properties of 3-tert-butyl-6-(4-fluorophenyl)-8-[6-(trifluoromethyl)-3-pyridinyl]-2,4-dihydro-1,3-benzoxazine?
3-tert-butyl-6-(4-fluorophenyl)-8-[6-(trifluoromethyl)-3-pyridinyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 430.45 g/mol, XLogP of 6.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-(4-fluorophenyl)-8-[6-(trifluoromethyl)-3-pyridinyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 86718603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).