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

C18H19Cl2F3N2 — CID 70375869

IUPAC7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride
SMILESCl.FC(F)(F)c1cccc(CNc2c(Cl)ccc3c2CCNCC3)c1
InChIInChI=1S/C18H18ClF3N2.ClH/c19-16-5-4-13-6-8-23-9-7-15(13)17(16)24-11-12-2-1-3-14(10-12)18(20,21)22;/h1-5,10,23-24H,6-9,11H2;1H
InChIKeyQMLMNCVAVQXSSY-UHFFFAOYSA-N
MW391.26 g/mol
LogP5.08
Rot. Bonds3

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

7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride (PubChem CID 70375869) has the molecular formula C18H19Cl2F3N2 and a molecular weight of 391.26 g/mol. Its IUPAC name is 7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride.

Molecular Properties

Compound Name7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride
PubChem CID70375869
Molecular FormulaC18H19Cl2F3N2
Molecular Weight391.26 g/mol
Exact Mass390.09
IUPAC Name7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride
SMILESCl.FC(F)(F)c1cccc(CNc2c(Cl)ccc3c2CCNCC3)c1
InChIInChI=1S/C18H18ClF3N2.ClH/c19-16-5-4-13-6-8-23-9-7-15(13)17(16)24-11-12-2-1-3-14(10-12)18(20,21)22;/h1-5,10,23-24H,6-9,11H2;1H
InChIKeyQMLMNCVAVQXSSY-UHFFFAOYSA-N
XLogP5.08
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.26
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 88616755
7-chloro-N-[(2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride
CID 66707066
7-chloro-N-[(2,3-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 70375708
2-chloro-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 66252816
butanedioic acid;7-chloro-N-(2,2-difluoro-2-phenylethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 67382258
7-chloro-N-(quinolin-6-ylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;methane
CID 158300393
1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-3,3-dimethylbutane-1-thione
CID 58074018
butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
CID 66706650
7-chloro-N-[[4-(2,2-dimethyl-1-sulfonylpropyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 87379202
7-chloro-N-[[4-(5-phenyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride
CID 66706447
2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 28521330
4-chloro-3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 107620989

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride?
The IUPAC name of 7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride (CID 70375869) is 7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride.
What is the SMILES notation for 7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride?
The canonical SMILES for 7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride is Cl.FC(F)(F)c1cccc(CNc2c(Cl)ccc3c2CCNCC3)c1.
What is the InChIKey of 7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride?
The InChIKey is QMLMNCVAVQXSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N2.ClH/c19-16-5-4-13-6-8-23-9-7-15(13)17(16)24-11-12-2-1-3-14(10-12)18(20,21)22;/h1-5,10,23-24H,6-9,11H2;1H.
What are the key properties of 7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride?
7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride has a molecular weight of 391.26 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride is sourced from PubChem (CID 70375869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).