2,2-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid

C12H14F3NO2S — CID 65253161

IUPAC2,2-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid
SMILESCC(C)(CCSc1ccc(C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C12H14F3NO2S/c1-11(2,10(17)18)5-6-19-9-4-3-8(7-16-9)12(13,14)15/h3-4,7H,5-6H2,1-2H3,(H,17,18)
InChIKeyNZZUDGLHEWBHFB-UHFFFAOYSA-N
MW293.31 g/mol
LogP3.69
Rot. Bonds5

About 2,2-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid

2,2-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid (PubChem CID 65253161) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 2,2-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid
PubChem CID65253161
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name2,2-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid
SMILESCC(C)(CCSc1ccc(C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C12H14F3NO2S/c1-11(2,10(17)18)5-6-19-9-4-3-8(7-16-9)12(13,14)15/h3-4,7H,5-6H2,1-2H3,(H,17,18)
InChIKeyNZZUDGLHEWBHFB-UHFFFAOYSA-N
XLogP3.69
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 79629137
2-(methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanamide
CID 63035550
tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 47134968
N-(2-methylbutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 47111305
3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanal
CID 14347987
4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanehydrazide
CID 55212515
2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]ethanol
CID 61075891
N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]ethanesulfonamide
CID 56785090
2-amino-2-ethyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentan-1-ol
CID 106810911
2-methyl-2-(methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid
CID 64711456
N-ethyl-N-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 78796903
N-(4-fluorophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 2824729

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid (CID 65253161) is 2,2-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid is CC(C)(CCSc1ccc(C(F)(F)F)cn1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid?
The InChIKey is NZZUDGLHEWBHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-11(2,10(17)18)5-6-19-9-4-3-8(7-16-9)12(13,14)15/h3-4,7H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 2,2-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid?
2,2-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid has a molecular weight of 293.31 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid is sourced from PubChem (CID 65253161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).