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

C22H23ClF4N2O4 — CID 70375843

IUPACbutanedioic acid;7-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESFc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1C(F)(F)F.O=C(O)CCC(=O)O
InChIInChI=1S/C18H17ClF4N2.C4H6O4/c19-15-3-2-12-5-7-24-8-6-13(12)17(15)25-10-11-1-4-16(20)14(9-11)18(21,22)23;5-3(6)1-2-4(7)8/h1-4,9,24-25H,5-8,10H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyROAFFVPIYVZJTN-UHFFFAOYSA-N
MW490.88 g/mol
LogP4.73
Rot. Bonds6

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

butanedioic acid;7-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 70375843) has the molecular formula C22H23ClF4N2O4 and a molecular weight of 490.88 g/mol. Its IUPAC name is butanedioic acid;7-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Namebutanedioic acid;7-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID70375843
Molecular FormulaC22H23ClF4N2O4
Molecular Weight490.88 g/mol
Exact Mass490.13
IUPAC Namebutanedioic acid;7-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESFc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1C(F)(F)F.O=C(O)CCC(=O)O
InChIInChI=1S/C18H17ClF4N2.C4H6O4/c19-15-3-2-12-5-7-24-8-6-13(12)17(15)25-10-11-1-4-16(20)14(9-11)18(21,22)23;5-3(6)1-2-4(7)8/h1-4,9,24-25H,5-8,10H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyROAFFVPIYVZJTN-UHFFFAOYSA-N
XLogP4.73
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.88
LogP ≤ 54.73
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-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of butanedioic acid;7-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 70375843) is butanedioic acid;7-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for butanedioic acid;7-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for butanedioic acid;7-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is Fc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1C(F)(F)F.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;7-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is ROAFFVPIYVZJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF4N2.C4H6O4/c19-15-3-2-12-5-7-24-8-6-13(12)17(15)25-10-11-1-4-16(20)14(9-11)18(21,22)23;5-3(6)1-2-4(7)8/h1-4,9,24-25H,5-8,10H2;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;7-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
butanedioic acid;7-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 490.88 g/mol, XLogP of 4.73, 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-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 70375843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).