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

C22H24F4N2O4 — CID 66707307

IUPACbutanedioic acid;N-[(3-fluorophenyl)methyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESFc1cccc(CNc2c(C(F)(F)F)ccc3c2CCNCC3)c1.O=C(O)CCC(=O)O
InChIInChI=1S/C18H18F4N2.C4H6O4/c19-14-3-1-2-12(10-14)11-24-17-15-7-9-23-8-6-13(15)4-5-16(17)18(20,21)22;5-3(6)1-2-4(7)8/h1-5,10,23-24H,6-9,11H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyGGOMPJNOPCLOKV-UHFFFAOYSA-N
MW456.44 g/mol
LogP4.08
Rot. Bonds6

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

butanedioic acid;N-[(3-fluorophenyl)methyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 66707307) has the molecular formula C22H24F4N2O4 and a molecular weight of 456.44 g/mol. Its IUPAC name is butanedioic acid;N-[(3-fluorophenyl)methyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Namebutanedioic acid;N-[(3-fluorophenyl)methyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID66707307
Molecular FormulaC22H24F4N2O4
Molecular Weight456.44 g/mol
Exact Mass456.17
IUPAC Namebutanedioic acid;N-[(3-fluorophenyl)methyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESFc1cccc(CNc2c(C(F)(F)F)ccc3c2CCNCC3)c1.O=C(O)CCC(=O)O
InChIInChI=1S/C18H18F4N2.C4H6O4/c19-14-3-1-2-12(10-14)11-24-17-15-7-9-23-8-6-13(15)4-5-16(17)18(20,21)22;5-3(6)1-2-4(7)8/h1-5,10,23-24H,6-9,11H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyGGOMPJNOPCLOKV-UHFFFAOYSA-N
XLogP4.08
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;N-[(3-fluorophenyl)methyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of butanedioic acid;N-[(3-fluorophenyl)methyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 66707307) is butanedioic acid;N-[(3-fluorophenyl)methyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for butanedioic acid;N-[(3-fluorophenyl)methyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for butanedioic acid;N-[(3-fluorophenyl)methyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is Fc1cccc(CNc2c(C(F)(F)F)ccc3c2CCNCC3)c1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;N-[(3-fluorophenyl)methyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is GGOMPJNOPCLOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N2.C4H6O4/c19-14-3-1-2-12(10-14)11-24-17-15-7-9-23-8-6-13(15)4-5-16(17)18(20,21)22;5-3(6)1-2-4(7)8/h1-5,10,23-24H,6-9,11H2;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;N-[(3-fluorophenyl)methyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
butanedioic acid;N-[(3-fluorophenyl)methyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 456.44 g/mol, XLogP of 4.08, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;N-[(3-fluorophenyl)methyl]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 66707307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).