6-chloro-5-(2,6-difluorophenyl)-3-methyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine

C17H12ClF5N2 — CID 175585439

IUPAC6-chloro-5-(2,6-difluorophenyl)-3-methyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine
SMILESCC1CNc2ccc(C(F)(F)F)c(Cl)c2C(c2c(F)cccc2F)=N1
InChIInChI=1S/C17H12ClF5N2/c1-8-7-24-12-6-5-9(17(21,22)23)15(18)14(12)16(25-8)13-10(19)3-2-4-11(13)20/h2-6,8,24H,7H2,1H3
InChIKeyGQVMSQJOEASVOW-UHFFFAOYSA-N
MW374.74 g/mol
LogP5.29
Rot. Bonds1

About 6-chloro-5-(2,6-difluorophenyl)-3-methyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine

6-chloro-5-(2,6-difluorophenyl)-3-methyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine (PubChem CID 175585439) has the molecular formula C17H12ClF5N2 and a molecular weight of 374.74 g/mol. Its IUPAC name is 6-chloro-5-(2,6-difluorophenyl)-3-methyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine.

Molecular Properties

Compound Name6-chloro-5-(2,6-difluorophenyl)-3-methyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine
PubChem CID175585439
Molecular FormulaC17H12ClF5N2
Molecular Weight374.74 g/mol
Exact Mass374.06
IUPAC Name6-chloro-5-(2,6-difluorophenyl)-3-methyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine
SMILESCC1CNc2ccc(C(F)(F)F)c(Cl)c2C(c2c(F)cccc2F)=N1
InChIInChI=1S/C17H12ClF5N2/c1-8-7-24-12-6-5-9(17(21,22)23)15(18)14(12)16(25-8)13-10(19)3-2-4-11(13)20/h2-6,8,24H,7H2,1H3
InChIKeyGQVMSQJOEASVOW-UHFFFAOYSA-N
XLogP5.29
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.74
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-5-(2-fluorophenyl)-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 162346313
7-bromo-6-chloro-5-(2,6-difluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine
CID 172737199
6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 162346324
(3S)-7-bromo-6-chloro-5-(2,6-difluorophenyl)-3-ethyl-2,3-dihydro-1H-1,4-benzodiazepin-2-ol
CID 175361325
6-chloro-5-(2,6-difluorophenyl)-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 162346251
7-chloro-5-(2,6-difluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 21497504
5-[2-chloro-3-(trifluoromethyl)phenyl]-7-methyl-10-(1H-pyrazol-5-yl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
CID 123369991
6-chloro-8-(2,6-difluorophenyl)-10-methyl-5-(trifluoromethyl)-1,4,9,12-tetrazatetracyclo[9.6.0.02,7.013,17]heptadeca-2,4,6,8,11,13(17)-hexaene
CID 175875256
(3S)-7-bromo-6-chloro-5-(3-fluoro-2-pyridinyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 157138722
6,7-dichloro-5-(2,3-difluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine
CID 175560653
1,2,3-trichloro-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzene
CID 134631155
(3R)-7-bromo-6-chloro-5-(2-fluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 175857059

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(2,6-difluorophenyl)-3-methyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine?
The IUPAC name of 6-chloro-5-(2,6-difluorophenyl)-3-methyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine (CID 175585439) is 6-chloro-5-(2,6-difluorophenyl)-3-methyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine.
What is the SMILES notation for 6-chloro-5-(2,6-difluorophenyl)-3-methyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine?
The canonical SMILES for 6-chloro-5-(2,6-difluorophenyl)-3-methyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine is CC1CNc2ccc(C(F)(F)F)c(Cl)c2C(c2c(F)cccc2F)=N1.
What is the InChIKey of 6-chloro-5-(2,6-difluorophenyl)-3-methyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine?
The InChIKey is GQVMSQJOEASVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF5N2/c1-8-7-24-12-6-5-9(17(21,22)23)15(18)14(12)16(25-8)13-10(19)3-2-4-11(13)20/h2-6,8,24H,7H2,1H3.
What are the key properties of 6-chloro-5-(2,6-difluorophenyl)-3-methyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine?
6-chloro-5-(2,6-difluorophenyl)-3-methyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine has a molecular weight of 374.74 g/mol, XLogP of 5.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(2,6-difluorophenyl)-3-methyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine is sourced from PubChem (CID 175585439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).