(3S)-3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-9-amine

C11H14F3N3 — CID 54091635

IUPAC(3S)-3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-9-amine
SMILESC[C@H]1CNc2c(N)cc(C(F)(F)F)cc2CN1
InChIInChI=1S/C11H14F3N3/c1-6-4-17-10-7(5-16-6)2-8(3-9(10)15)11(12,13)14/h2-3,6,16-17H,4-5,15H2,1H3/t6-/m0/s1
InChIKeyMUGQQYYHYJSXQR-LURJTMIESA-N
MW245.25 g/mol
LogP2.19
Rot. Bonds

About (3S)-3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-9-amine

(3S)-3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-9-amine (PubChem CID 54091635) has the molecular formula C11H14F3N3 and a molecular weight of 245.25 g/mol. Its IUPAC name is (3S)-3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-9-amine.

Molecular Properties

Compound Name(3S)-3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-9-amine
PubChem CID54091635
Molecular FormulaC11H14F3N3
Molecular Weight245.25 g/mol
Exact Mass245.11
IUPAC Name(3S)-3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-9-amine
SMILESC[C@H]1CNc2c(N)cc(C(F)(F)F)cc2CN1
InChIInChI=1S/C11H14F3N3/c1-6-4-17-10-7(5-16-6)2-8(3-9(10)15)11(12,13)14/h2-3,6,16-17H,4-5,15H2,1H3/t6-/m0/s1
InChIKeyMUGQQYYHYJSXQR-LURJTMIESA-N
XLogP2.19
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N1-Methyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 715666
N~1~-Benzyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 694780
N-[2-(azepan-1-yl)ethyl]-2-(trifluoromethyl)aniline;hydrochloride
CID 137657293
4-methyl-N1-propylbenzene-1,2-diamine
CID 43349413
N~1~-(Propan-2-yl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 735814
N1-butyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 2396438
1-N,1-N-diethyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 4962171
1-N,1-N-dimethyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 2529373
1-N-ethyl-5-methylbenzene-1,2-diamine
CID 11159404
N1-Methyl-5-(trifluoromethyl)benzene-1,2-diamine
CID 11506603
N1-ethyl-4-methylbenzene-1,2-diamine
CID 14243606
8-Fluoro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
CID 21904830

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-9-amine?
The IUPAC name of (3S)-3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-9-amine (CID 54091635) is (3S)-3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-9-amine.
What is the SMILES notation for (3S)-3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-9-amine?
The canonical SMILES for (3S)-3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-9-amine is C[C@H]1CNc2c(N)cc(C(F)(F)F)cc2CN1.
What is the InChIKey of (3S)-3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-9-amine?
The InChIKey is MUGQQYYHYJSXQR-LURJTMIESA-N. The full InChI is InChI=1S/C11H14F3N3/c1-6-4-17-10-7(5-16-6)2-8(3-9(10)15)11(12,13)14/h2-3,6,16-17H,4-5,15H2,1H3/t6-/m0/s1.
What are the key properties of (3S)-3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-9-amine?
(3S)-3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-9-amine has a molecular weight of 245.25 g/mol, XLogP of 2.19, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-9-amine is sourced from PubChem (CID 54091635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).