7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

C21H24ClF3N2 — CID 58495437

IUPAC7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESFC(F)(F)CCCc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1
InChIInChI=1S/C21H24ClF3N2/c22-19-8-7-17-9-12-26-13-10-18(17)20(19)27-14-16-5-3-15(4-6-16)2-1-11-21(23,24)25/h3-8,26-27H,1-2,9-14H2
InChIKeySINNJJNECRLFLC-UHFFFAOYSA-N
MW396.88 g/mol
LogP5.53
Rot. Bonds6

About 7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 58495437) has the molecular formula C21H24ClF3N2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Name7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID58495437
Molecular FormulaC21H24ClF3N2
Molecular Weight396.88 g/mol
Exact Mass396.16
IUPAC Name7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESFC(F)(F)CCCc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1
InChIInChI=1S/C21H24ClF3N2/c22-19-8-7-17-9-12-26-13-10-18(17)20(19)27-14-16-5-3-15(4-6-16)2-1-11-21(23,24)25/h3-8,26-27H,1-2,9-14H2
InChIKeySINNJJNECRLFLC-UHFFFAOYSA-N
XLogP5.53
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.88
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine with MolForge

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Related Compounds

7-Chloro-6-(2,2,2-trifluoroethylamino)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 11818287
Elanzepina
CID 70683015
(1R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-methyl-1-phenylpropane-1,3-diamine
CID 10268969
N'-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 20488881
8-[4-chloro-2-(trifluoromethyl)phenyl]-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720757
2-chloro-N-(1-phenylpropyl)-5-(trifluoromethyl)aniline
CID 43106212
7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 57447782
7-chloro-N-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 57655930
7-chloro-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 57656000
7-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 57656001
7-chloro-N-[(2,4-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 57656019
7-chloro-N-[(2,5-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 57656022

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of 7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 58495437) is 7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for 7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for 7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is FC(F)(F)CCCc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.
What is the InChIKey of 7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is SINNJJNECRLFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N2/c22-19-8-7-17-9-12-26-13-10-18(17)20(19)27-14-16-5-3-15(4-6-16)2-1-11-21(23,24)25/h3-8,26-27H,1-2,9-14H2.
What are the key properties of 7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 396.88 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 58495437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).