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

C22H25ClF2N2O4 — CID 67382258

IUPACbutanedioic acid;7-chloro-N-(2,2-difluoro-2-phenylethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESFC(F)(CNc1c(Cl)ccc2c1CCNCC2)c1ccccc1.O=C(O)CCC(=O)O
InChIInChI=1S/C18H19ClF2N2.C4H6O4/c19-16-7-6-13-8-10-22-11-9-15(13)17(16)23-12-18(20,21)14-4-2-1-3-5-14;5-3(6)1-2-4(7)8/h1-7,22-23H,8-12H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyKFSNIXXDDNLZSK-UHFFFAOYSA-N
MW454.90 g/mol
LogP4.17
Rot. Bonds7

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

butanedioic acid;7-chloro-N-(2,2-difluoro-2-phenylethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 67382258) 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-3-benzazepin-6-amine.

Molecular Properties

Compound Namebutanedioic acid;7-chloro-N-(2,2-difluoro-2-phenylethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID67382258
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-3-benzazepin-6-amine
SMILESFC(F)(CNc1c(Cl)ccc2c1CCNCC2)c1ccccc1.O=C(O)CCC(=O)O
InChIInChI=1S/C18H19ClF2N2.C4H6O4/c19-16-7-6-13-8-10-22-11-9-15(13)17(16)23-12-18(20,21)14-4-2-1-3-5-14;5-3(6)1-2-4(7)8/h1-7,22-23H,8-12H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyKFSNIXXDDNLZSK-UHFFFAOYSA-N
XLogP4.17
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.90
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

butanedioic acid;7-chloro-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 70375805
butanedioic acid;7-chloro-N-(2,3-dihydro-1H-inden-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 66706532
N-[[6-(benzylamino)-3-pyridinyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid
CID 66707395
butanedioic acid;7-chloro-N-[(2-fluoro-4-phenoxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 66707109
7-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride
CID 70375869
8-chloro-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,2,3,4,5,6-hexahydro-3-benzazocin-7-amine
CID 143097682
N-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]ethyl]-2-fluorobenzamide
CID 66706761
butanedioic acid;7-chloro-N-(1-phenylmethoxypropan-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 66706479
butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
CID 66706650
butanedioic acid;7-chloro-N-[(2-phenyl-1,3-benzothiazol-6-yl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 66707108
butanedioic acid;7-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 70375776
butanedioic acid;7-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 67463495

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-3-benzazepin-6-amine?
The IUPAC name of butanedioic acid;7-chloro-N-(2,2-difluoro-2-phenylethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 67382258) is butanedioic acid;7-chloro-N-(2,2-difluoro-2-phenylethyl)-2,3,4,5-tetrahydro-1H-3-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-3-benzazepin-6-amine?
The canonical SMILES for butanedioic acid;7-chloro-N-(2,2-difluoro-2-phenylethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is FC(F)(CNc1c(Cl)ccc2c1CCNCC2)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-3-benzazepin-6-amine?
The InChIKey is KFSNIXXDDNLZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N2.C4H6O4/c19-16-7-6-13-8-10-22-11-9-15(13)17(16)23-12-18(20,21)14-4-2-1-3-5-14;5-3(6)1-2-4(7)8/h1-7,22-23H,8-12H2;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-3-benzazepin-6-amine?
butanedioic acid;7-chloro-N-(2,2-difluoro-2-phenylethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 454.90 g/mol, XLogP of 4.17, 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-3-benzazepin-6-amine is sourced from PubChem (CID 67382258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).