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

C24H25ClF6N2O4 — CID 88616746

IUPACN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid
SMILESCC(Nc1c(Cl)ccc2c1CCNCC2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)CCC(=O)O
InChIInChI=1S/C20H19ClF6N2.C4H6O4/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)29-18-16-5-7-28-6-4-12(16)2-3-17(18)21;5-3(6)1-2-4(7)8/h2-3,8-11,28-29H,4-7H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyHQQFDDNFILPFFD-UHFFFAOYSA-N
MW554.92 g/mol
LogP6.17
Rot. Bonds6

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

N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid (PubChem CID 88616746) has the molecular formula C24H25ClF6N2O4 and a molecular weight of 554.92 g/mol. Its IUPAC name is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid.

Molecular Properties

Compound NameN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid
PubChem CID88616746
Molecular FormulaC24H25ClF6N2O4
Molecular Weight554.92 g/mol
Exact Mass554.14
IUPAC NameN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid
SMILESCC(Nc1c(Cl)ccc2c1CCNCC2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)CCC(=O)O
InChIInChI=1S/C20H19ClF6N2.C4H6O4/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)29-18-16-5-7-28-6-4-12(16)2-3-17(18)21;5-3(6)1-2-4(7)8/h2-3,8-11,28-29H,4-7H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyHQQFDDNFILPFFD-UHFFFAOYSA-N
XLogP6.17
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.92
LogP ≤ 56.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2,6-dimethylphenyl]methylamino]propanoic acid
CID 53339193
butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(1,1,1-trifluoropropan-2-yl)benzamide
CID 66706492
butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(3,3,3-trifluoropropyl)benzamide
CID 66706627
butanedioic acid;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 66706695
butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 66706721
butanedioic acid;7-chloro-N-(2,2-difluoro-2-phenylethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-6-amine
CID 66706919
butanedioic acid;N-[(1S)-1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 66706929
butanedioic acid;N-[1-(4-fluorophenyl)ethyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 66706930
butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 66707132
butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
CID 66707142
butanedioic acid;N-[(3-fluorophenyl)methyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 66707307
N-benzyl-7-chloro-N-[difluoro(phenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid
CID 66707358

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid?
The IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid (CID 88616746) is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid.
What is the SMILES notation for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid?
The canonical SMILES for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid is CC(Nc1c(Cl)ccc2c1CCNCC2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)CCC(=O)O.
What is the InChIKey of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid?
The InChIKey is HQQFDDNFILPFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF6N2.C4H6O4/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)29-18-16-5-7-28-6-4-12(16)2-3-17(18)21;5-3(6)1-2-4(7)8/h2-3,8-11,28-29H,4-7H2,1H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid?
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid has a molecular weight of 554.92 g/mol, XLogP of 6.17, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid is sourced from PubChem (CID 88616746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).