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

C21H25ClF3N3 — CID 59828884

IUPAC7-chloro-N-[[4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESC[C@@H](NCc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1)C(F)(F)F
InChIInChI=1S/C21H25ClF3N3/c1-14(21(23,24)25)27-12-15-2-4-16(5-3-15)13-28-20-18-9-11-26-10-8-17(18)6-7-19(20)22/h2-7,14,26-28H,8-13H2,1H3/t14-/m1/s1
InChIKeyJWPBYPSTWFNART-CQSZACIVSA-N
MW411.90 g/mol
LogP4.68
Rot. Bonds6

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

7-chloro-N-[[4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 59828884) has the molecular formula C21H25ClF3N3 and a molecular weight of 411.90 g/mol. Its IUPAC name is 7-chloro-N-[[4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Name7-chloro-N-[[4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID59828884
Molecular FormulaC21H25ClF3N3
Molecular Weight411.90 g/mol
Exact Mass411.17
IUPAC Name7-chloro-N-[[4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESC[C@@H](NCc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1)C(F)(F)F
InChIInChI=1S/C21H25ClF3N3/c1-14(21(23,24)25)27-12-15-2-4-16(5-3-15)13-28-20-18-9-11-26-10-8-17(18)6-7-19(20)22/h2-7,14,26-28H,8-13H2,1H3/t14-/m1/s1
InChIKeyJWPBYPSTWFNART-CQSZACIVSA-N
XLogP4.68
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.90
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

6-Chloro-1-[4-methyl-4-diethylaminobutyl]aminonaphthalene
CID 568023
7-Chloro-6-(2,2,2-trifluoroethylamino)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 11818287
(1R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-methyl-1-phenylpropane-1,3-diamine
CID 10268969
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
4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide
CID 57655989
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
4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 57656012
7-chloro-N-[(2,4-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 57656019

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[[4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of 7-chloro-N-[[4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 59828884) is 7-chloro-N-[[4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for 7-chloro-N-[[4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for 7-chloro-N-[[4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is C[C@@H](NCc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1)C(F)(F)F.
What is the InChIKey of 7-chloro-N-[[4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is JWPBYPSTWFNART-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25ClF3N3/c1-14(21(23,24)25)27-12-15-2-4-16(5-3-15)13-28-20-18-9-11-26-10-8-17(18)6-7-19(20)22/h2-7,14,26-28H,8-13H2,1H3/t14-/m1/s1.
What are the key properties of 7-chloro-N-[[4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
7-chloro-N-[[4-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 411.90 g/mol, XLogP of 4.68, 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-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 59828884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).