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

C19H17ClF6N2 — CID 88616755

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESFC(F)(F)c1cc(CNc2c(Cl)ccc3c2CCNCC3)cc(C(F)(F)F)c1
InChIInChI=1S/C19H17ClF6N2/c20-16-2-1-12-3-5-27-6-4-15(12)17(16)28-10-11-7-13(18(21,22)23)9-14(8-11)19(24,25)26/h1-2,7-9,27-28H,3-6,10H2
InChIKeyHZFWIQOAAOXZGZ-UHFFFAOYSA-N
MW422.80 g/mol
LogP5.68
Rot. Bonds3

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 88616755) has the molecular formula C19H17ClF6N2 and a molecular weight of 422.80 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID88616755
Molecular FormulaC19H17ClF6N2
Molecular Weight422.80 g/mol
Exact Mass422.10
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESFC(F)(F)c1cc(CNc2c(Cl)ccc3c2CCNCC3)cc(C(F)(F)F)c1
InChIInChI=1S/C19H17ClF6N2/c20-16-2-1-12-3-5-27-6-4-15(12)17(16)28-10-11-7-13(18(21,22)23)9-14(8-11)19(24,25)26/h1-2,7-9,27-28H,3-6,10H2
InChIKeyHZFWIQOAAOXZGZ-UHFFFAOYSA-N
XLogP5.68
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.80
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 88616755) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is FC(F)(F)c1cc(CNc2c(Cl)ccc3c2CCNCC3)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is HZFWIQOAAOXZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF6N2/c20-16-2-1-12-3-5-27-6-4-15(12)17(16)28-10-11-7-13(18(21,22)23)9-14(8-11)19(24,25)26/h1-2,7-9,27-28H,3-6,10H2.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 422.80 g/mol, XLogP of 5.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 88616755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).