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

C20H23ClF3N3 — CID 59828910

IUPAC7-chloro-N-[[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESFC(F)(F)CNCc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1
InChIInChI=1S/C20H23ClF3N3/c21-18-6-5-16-7-9-25-10-8-17(16)19(18)27-12-15-3-1-14(2-4-15)11-26-13-20(22,23)24/h1-6,25-27H,7-13H2
InChIKeyMJIQXCXBUJXIJZ-UHFFFAOYSA-N
MW397.87 g/mol
LogP4.29
Rot. Bonds6

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

7-chloro-N-[[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 59828910) has the molecular formula C20H23ClF3N3 and a molecular weight of 397.87 g/mol. Its IUPAC name is 7-chloro-N-[[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Name7-chloro-N-[[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID59828910
Molecular FormulaC20H23ClF3N3
Molecular Weight397.87 g/mol
Exact Mass397.15
IUPAC Name7-chloro-N-[[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESFC(F)(F)CNCc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1
InChIInChI=1S/C20H23ClF3N3/c21-18-6-5-16-7-9-25-10-8-17(16)19(18)27-12-15-3-1-14(2-4-15)11-26-13-20(22,23)24/h1-6,25-27H,7-13H2
InChIKeyMJIQXCXBUJXIJZ-UHFFFAOYSA-N
XLogP4.29
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 7-chloro-N-[[4-[(2,2,2-trifluoroethylamino)methyl]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
N-benzyl-2-chloro-5-(trifluoromethyl)aniline
CID 28517323
(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-[(2,2,2-trifluoroethylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of 7-chloro-N-[[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 59828910) is 7-chloro-N-[[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for 7-chloro-N-[[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for 7-chloro-N-[[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is FC(F)(F)CNCc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.
What is the InChIKey of 7-chloro-N-[[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is MJIQXCXBUJXIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N3/c21-18-6-5-16-7-9-25-10-8-17(16)19(18)27-12-15-3-1-14(2-4-15)11-26-13-20(22,23)24/h1-6,25-27H,7-13H2.
What are the key properties of 7-chloro-N-[[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
7-chloro-N-[[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 397.87 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 59828910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).