5-[4-(difluoromethylsulfanyl)anilino]-3,3-dimethyl-5-oxopentanoic acid

C14H17F2NO3S — CID 27157287

IUPAC5-[4-(difluoromethylsulfanyl)anilino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C14H17F2NO3S/c1-14(2,8-12(19)20)7-11(18)17-9-3-5-10(6-4-9)21-13(15)16/h3-6,13H,7-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyUGRSPGWOQRKRDT-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.83
Rot. Bonds7

About 5-[4-(difluoromethylsulfanyl)anilino]-3,3-dimethyl-5-oxopentanoic acid

5-[4-(difluoromethylsulfanyl)anilino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 27157287) has the molecular formula C14H17F2NO3S and a molecular weight of 317.36 g/mol. Its IUPAC name is 5-[4-(difluoromethylsulfanyl)anilino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-(difluoromethylsulfanyl)anilino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID27157287
Molecular FormulaC14H17F2NO3S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name5-[4-(difluoromethylsulfanyl)anilino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C14H17F2NO3S/c1-14(2,8-12(19)20)7-11(18)17-9-3-5-10(6-4-9)21-13(15)16/h3-6,13H,7-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyUGRSPGWOQRKRDT-UHFFFAOYSA-N
XLogP3.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(Difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoic acid
CID 2354165
5-[(4-Fluorophenyl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 2732373
2-[1-[2-(3-Methylsulfanylanilino)-2-oxoethyl]cyclopentyl]acetic acid
CID 2826326
3,3-Dimethyl-5-oxo-5-{[3-(trifluoromethyl)phenyl]amino}pentanoic acid
CID 3983094
5-Oxo-5-(4-sulfanylanilino)pentanoic acid
CID 85823722
1-[2-(4-Methylsulfanylanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 25743218
3,3-Dimethyl-5-oxo-5-(phenylamino)pentanoic acid
CID 40458982
2-[[4-(Difluoromethylsulfanyl)phenyl]carbamoyl]-2-ethylbutanoate
CID 2354164
4-[4-(Difluoromethylsulfanyl)anilino]-2,2-diethyl-4-oxobutanoic acid
CID 17487717
5-(2,6-Difluoroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 24238777
5-(2,4-Difluoroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 24240118
5-((3-Fluorophenyl)amino)-3,3-dimethyl-5-oxopentanoic acid
CID 24241049

Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethylsulfanyl)anilino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[4-(difluoromethylsulfanyl)anilino]-3,3-dimethyl-5-oxopentanoic acid (CID 27157287) is 5-[4-(difluoromethylsulfanyl)anilino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-(difluoromethylsulfanyl)anilino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[4-(difluoromethylsulfanyl)anilino]-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 5-[4-(difluoromethylsulfanyl)anilino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is UGRSPGWOQRKRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3S/c1-14(2,8-12(19)20)7-11(18)17-9-3-5-10(6-4-9)21-13(15)16/h3-6,13H,7-8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 5-[4-(difluoromethylsulfanyl)anilino]-3,3-dimethyl-5-oxopentanoic acid?
5-[4-(difluoromethylsulfanyl)anilino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 317.36 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethylsulfanyl)anilino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 27157287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).