butanedioic acid;7-chloro-N-(2,2-difluoro-2-phenylethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-6-amine

C22H25ClF2N2O4 — CID 66706919

IUPACbutanedioic acid;7-chloro-N-(2,2-difluoro-2-phenylethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-6-amine
SMILESFC(F)(CNc1c(Cl)ccc2c1CCCCN2)c1ccccc1.O=C(O)CCC(=O)O
InChIInChI=1S/C18H19ClF2N2.C4H6O4/c19-15-9-10-16-14(8-4-5-11-22-16)17(15)23-12-18(20,21)13-6-2-1-3-7-13;5-3(6)1-2-4(7)8/h1-3,6-7,9-10,22-23H,4-5,8,11-12H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyCPCLFINRCCGNDL-UHFFFAOYSA-N
MW454.90 g/mol
LogP5.23
Rot. Bonds7

About butanedioic acid;7-chloro-N-(2,2-difluoro-2-phenylethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-6-amine

butanedioic acid;7-chloro-N-(2,2-difluoro-2-phenylethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-6-amine (PubChem CID 66706919) has the molecular formula C22H25ClF2N2O4 and a molecular weight of 454.90 g/mol. Its IUPAC name is butanedioic acid;7-chloro-N-(2,2-difluoro-2-phenylethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-6-amine.

Molecular Properties

Compound Namebutanedioic acid;7-chloro-N-(2,2-difluoro-2-phenylethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-6-amine
PubChem CID66706919
Molecular FormulaC22H25ClF2N2O4
Molecular Weight454.90 g/mol
Exact Mass454.15
IUPAC Namebutanedioic acid;7-chloro-N-(2,2-difluoro-2-phenylethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-6-amine
SMILESFC(F)(CNc1c(Cl)ccc2c1CCCCN2)c1ccccc1.O=C(O)CCC(=O)O
InChIInChI=1S/C18H19ClF2N2.C4H6O4/c19-15-9-10-16-14(8-4-5-11-22-16)17(15)23-12-18(20,21)13-6-2-1-3-7-13;5-3(6)1-2-4(7)8/h1-3,6-7,9-10,22-23H,4-5,8,11-12H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyCPCLFINRCCGNDL-UHFFFAOYSA-N
XLogP5.23
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.90
LogP ≤ 55.23
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-(2,2-difluoro-2-phenylethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-6-amine?
The IUPAC name of butanedioic acid;7-chloro-N-(2,2-difluoro-2-phenylethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-6-amine (CID 66706919) is butanedioic acid;7-chloro-N-(2,2-difluoro-2-phenylethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-6-amine.
What is the SMILES notation for butanedioic acid;7-chloro-N-(2,2-difluoro-2-phenylethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-6-amine?
The canonical SMILES for butanedioic acid;7-chloro-N-(2,2-difluoro-2-phenylethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-6-amine is FC(F)(CNc1c(Cl)ccc2c1CCCCN2)c1ccccc1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;7-chloro-N-(2,2-difluoro-2-phenylethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-6-amine?
The InChIKey is CPCLFINRCCGNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N2.C4H6O4/c19-15-9-10-16-14(8-4-5-11-22-16)17(15)23-12-18(20,21)13-6-2-1-3-7-13;5-3(6)1-2-4(7)8/h1-3,6-7,9-10,22-23H,4-5,8,11-12H2;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;7-chloro-N-(2,2-difluoro-2-phenylethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-6-amine?
butanedioic acid;7-chloro-N-(2,2-difluoro-2-phenylethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-6-amine has a molecular weight of 454.90 g/mol, XLogP of 5.23, 7 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-(2,2-difluoro-2-phenylethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-6-amine is sourced from PubChem (CID 66706919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).