3-[[4-(difluoromethylsulfanyl)benzoyl]amino]butanoic acid

C12H13F2NO3S — CID 119221139

IUPAC3-[[4-(difluoromethylsulfanyl)benzoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1ccc(SC(F)F)cc1
InChIInChI=1S/C12H13F2NO3S/c1-7(6-10(16)17)15-11(18)8-2-4-9(5-3-8)19-12(13)14/h2-5,7,12H,6H2,1H3,(H,15,18)(H,16,17)
InChIKeyHZQAJPKMWWVUDH-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.59
Rot. Bonds6

About 3-[[4-(difluoromethylsulfanyl)benzoyl]amino]butanoic acid

3-[[4-(difluoromethylsulfanyl)benzoyl]amino]butanoic acid (PubChem CID 119221139) has the molecular formula C12H13F2NO3S and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-[[4-(difluoromethylsulfanyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[4-(difluoromethylsulfanyl)benzoyl]amino]butanoic acid
PubChem CID119221139
Molecular FormulaC12H13F2NO3S
Molecular Weight289.30 g/mol
Exact Mass289.06
IUPAC Name3-[[4-(difluoromethylsulfanyl)benzoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1ccc(SC(F)F)cc1
InChIInChI=1S/C12H13F2NO3S/c1-7(6-10(16)17)15-11(18)8-2-4-9(5-3-8)19-12(13)14/h2-5,7,12H,6H2,1H3,(H,15,18)(H,16,17)
InChIKeyHZQAJPKMWWVUDH-UHFFFAOYSA-N
XLogP2.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(difluoromethylsulfanyl)-N-(5-methylhexan-2-yl)benzamide
CID 134055978
2-[[4-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid
CID 119225433
3-[(4-fluorobenzoyl)amino]butanoic acid
CID 43240591
(3R)-3-[[4-(difluoromethoxy)benzoyl]amino]butanoic acid
CID 9454173
3-[(4-iodobenzoyl)amino]butanoic acid
CID 43240598
3-[(4-tert-butylbenzoyl)amino]butanoic acid
CID 18370033
4-(difluoromethylsulfanyl)-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 24617681
1-[4-(difluoromethylsulfanyl)phenyl]-2-(methylamino)ethanone
CID 117334188
3-[[4-(difluoromethylsulfanyl)benzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249800
3-[(3,4-dimethylbenzoyl)amino]butanoic acid
CID 18370046
N-(1-amino-2,3-dimethylbutan-2-yl)-4-(difluoromethylsulfanyl)benzamide
CID 119607400
N-(1-aminohexan-2-yl)-4-(difluoromethylsulfanyl)benzamide;hydrochloride
CID 119666969

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethylsulfanyl)benzoyl]amino]butanoic acid?
The IUPAC name of 3-[[4-(difluoromethylsulfanyl)benzoyl]amino]butanoic acid (CID 119221139) is 3-[[4-(difluoromethylsulfanyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[4-(difluoromethylsulfanyl)benzoyl]amino]butanoic acid?
The canonical SMILES for 3-[[4-(difluoromethylsulfanyl)benzoyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)c1ccc(SC(F)F)cc1.
What is the InChIKey of 3-[[4-(difluoromethylsulfanyl)benzoyl]amino]butanoic acid?
The InChIKey is HZQAJPKMWWVUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3S/c1-7(6-10(16)17)15-11(18)8-2-4-9(5-3-8)19-12(13)14/h2-5,7,12H,6H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-[[4-(difluoromethylsulfanyl)benzoyl]amino]butanoic acid?
3-[[4-(difluoromethylsulfanyl)benzoyl]amino]butanoic acid has a molecular weight of 289.30 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethylsulfanyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 119221139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).