6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline

C51H69F4N3O3 — CID 160702082

IUPAC6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline
SMILESCC(C)(C)c1ccc2c(c1)NCCC2.CC(C)(C)c1ccc2c(c1)NCCO2.CC(C)(C)c1ccc2c(c1)OC(F)(F)C(F)(F)O2.CC1(C)Cc2cc(C(C)(C)C)ccc2N1
InChIInChI=1S/C14H21N.C13H19N.C12H12F4O2.C12H17NO/c1-13(2,3)11-6-7-12-10(8-11)9-14(4,5)15-12;1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;1-10(2,3)7-4-5-8-9(6-7)18-12(15,16)11(13,14)17-8;1-12(2,3)9-4-5-11-10(8-9)13-6-7-14-11/h6-8,15H,9H2,1-5H3;6-7,9,14H,4-5,8H2,1-3H3;4-6H,1-3H3;4-5,8,13H,6-7H2,1-3H3
InChIKeyRQTCWZHDEGCMIP-UHFFFAOYSA-N
MW848.12 g/mol
LogP13.80
Rot. Bonds

About 6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline

6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline (PubChem CID 160702082) has the molecular formula C51H69F4N3O3 and a molecular weight of 848.12 g/mol. Its IUPAC name is 6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline
PubChem CID160702082
Molecular FormulaC51H69F4N3O3
Molecular Weight848.12 g/mol
Exact Mass847.53
IUPAC Name6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline
SMILESCC(C)(C)c1ccc2c(c1)NCCC2.CC(C)(C)c1ccc2c(c1)NCCO2.CC(C)(C)c1ccc2c(c1)OC(F)(F)C(F)(F)O2.CC1(C)Cc2cc(C(C)(C)C)ccc2N1
InChIInChI=1S/C14H21N.C13H19N.C12H12F4O2.C12H17NO/c1-13(2,3)11-6-7-12-10(8-11)9-14(4,5)15-12;1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;1-10(2,3)7-4-5-8-9(6-7)18-12(15,16)11(13,14)17-8;1-12(2,3)9-4-5-11-10(8-9)13-6-7-14-11/h6-8,15H,9H2,1-5H3;6-7,9,14H,4-5,8H2,1-3H3;4-6H,1-3H3;4-5,8,13H,6-7H2,1-3H3
InChIKeyRQTCWZHDEGCMIP-UHFFFAOYSA-N
XLogP13.80
TPSA63.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.12
LogP ≤ 513.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline with MolForge

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Related Compounds

(3R)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine;(3S)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 157260797
6-tert-butyl-4H-1,4-benzoxazin-3-one;tert-butyl 6-tert-butyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline
CID 158824107
5-Tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;1-tert-butyl-2,3,4,5,6-pentamethylbenzene
CID 160248235
4-[8-[4-Amino-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)aniline
CID 171073744
14,14-Dimethyl-11-(9-phenyl-4b,8a-dihydrocarbazol-2-yl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 68248436
4-tert-butyl-1-[2-[6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-2-methylpropyl]-6-[(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,4-dihydro-2H-quinoline
CID 134345548
6-tert-butyl-3-[2-(2,2-dimethyl-1,3-dihydroindol-5-yl)-2-methylpropyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 134354763
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-1,2,3,4-tetrahydroquinoline
CID 157384712
6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;7-tert-butyl-3,4-dihydro-2H-chromene;5-tert-butyl-2,3-dihydro-1H-indene;6-tert-butyl-2,3-dihydro-1H-indole;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;7-tert-butyl-1,2,3,4-tetrahydroquinoline
CID 157578361
4-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;8-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-1,2-dihydroquinoline
CID 157617509
6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;6-(2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazine;7-(2-methylpropyl)-1,2,3,4-tetrahydroquinoline
CID 157962372
ethane;5-propan-2-yl-1,3-benzodioxole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-2,3-dihydro-1H-indole;6-propan-2-yl-1,2,3,4-tetrahydroquinoxaline
CID 159612665

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline (CID 160702082) is 6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline is CC(C)(C)c1ccc2c(c1)NCCC2.CC(C)(C)c1ccc2c(c1)NCCO2.CC(C)(C)c1ccc2c(c1)OC(F)(F)C(F)(F)O2.CC1(C)Cc2cc(C(C)(C)C)ccc2N1.
What is the InChIKey of 6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline?
The InChIKey is RQTCWZHDEGCMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N.C13H19N.C12H12F4O2.C12H17NO/c1-13(2,3)11-6-7-12-10(8-11)9-14(4,5)15-12;1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;1-10(2,3)7-4-5-8-9(6-7)18-12(15,16)11(13,14)17-8;1-12(2,3)9-4-5-11-10(8-9)13-6-7-14-11/h6-8,15H,9H2,1-5H3;6-7,9,14H,4-5,8H2,1-3H3;4-6H,1-3H3;4-5,8,13H,6-7H2,1-3H3.
What are the key properties of 6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline?
6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline has a molecular weight of 848.12 g/mol, XLogP of 13.80, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-2,2-dimethyl-1,3-dihydroindole;6-tert-butyl-2,2,3,3-tetrafluoro-1,4-benzodioxine;7-tert-butyl-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 160702082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).