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

C23H26ClF3N2O4 — CID 70375793

IUPACbutanedioic acid;7-chloro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCC(Nc1c(Cl)ccc2c1CCNCC2)c1cccc(C(F)(F)F)c1.O=C(O)CCC(=O)O
InChIInChI=1S/C19H20ClF3N2.C4H6O4/c1-12(14-3-2-4-15(11-14)19(21,22)23)25-18-16-8-10-24-9-7-13(16)5-6-17(18)20;5-3(6)1-2-4(7)8/h2-6,11-12,24-25H,7-10H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyXUXPYINCIUHQRV-UHFFFAOYSA-N
MW486.92 g/mol
LogP5.16
Rot. Bonds6

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

butanedioic acid;7-chloro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 70375793) has the molecular formula C23H26ClF3N2O4 and a molecular weight of 486.92 g/mol. Its IUPAC name is butanedioic acid;7-chloro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Namebutanedioic acid;7-chloro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID70375793
Molecular FormulaC23H26ClF3N2O4
Molecular Weight486.92 g/mol
Exact Mass486.15
IUPAC Namebutanedioic acid;7-chloro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCC(Nc1c(Cl)ccc2c1CCNCC2)c1cccc(C(F)(F)F)c1.O=C(O)CCC(=O)O
InChIInChI=1S/C19H20ClF3N2.C4H6O4/c1-12(14-3-2-4-15(11-14)19(21,22)23)25-18-16-8-10-24-9-7-13(16)5-6-17(18)20;5-3(6)1-2-4(7)8/h2-6,11-12,24-25H,7-10H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyXUXPYINCIUHQRV-UHFFFAOYSA-N
XLogP5.16
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.92
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;7-chloro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of butanedioic acid;7-chloro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 70375793) is butanedioic acid;7-chloro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for butanedioic acid;7-chloro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for butanedioic acid;7-chloro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is CC(Nc1c(Cl)ccc2c1CCNCC2)c1cccc(C(F)(F)F)c1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;7-chloro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is XUXPYINCIUHQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N2.C4H6O4/c1-12(14-3-2-4-15(11-14)19(21,22)23)25-18-16-8-10-24-9-7-13(16)5-6-17(18)20;5-3(6)1-2-4(7)8/h2-6,11-12,24-25H,7-10H2,1H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;7-chloro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
butanedioic acid;7-chloro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 486.92 g/mol, XLogP of 5.16, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;7-chloro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 70375793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).