2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carboxylic acid

C14H10F3NO2S — CID 43242335

IUPAC2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCc1ccccc1C(F)(F)F
InChIInChI=1S/C14H10F3NO2S/c15-14(16,17)11-6-2-1-4-9(11)8-21-12-10(13(19)20)5-3-7-18-12/h1-7H,8H2,(H,19,20)
InChIKeyCKDRNBANMBSFCT-UHFFFAOYSA-N
MW313.30 g/mol
LogP4.09
Rot. Bonds4

About 2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carboxylic acid

2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 43242335) has the molecular formula C14H10F3NO2S and a molecular weight of 313.30 g/mol. Its IUPAC name is 2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID43242335
Molecular FormulaC14H10F3NO2S
Molecular Weight313.30 g/mol
Exact Mass313.04
IUPAC Name2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCc1ccccc1C(F)(F)F
InChIInChI=1S/C14H10F3NO2S/c15-14(16,17)11-6-2-1-4-9(11)8-21-12-10(13(19)20)5-3-7-18-12/h1-7H,8H2,(H,19,20)
InChIKeyCKDRNBANMBSFCT-UHFFFAOYSA-N
XLogP4.09
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
CID 43093007
2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxylic acid
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2-(1-benzothiophen-3-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 63744676
2-(2,2-difluoro-2-phenylethyl)sulfanylpyridine-3-carboxylic acid
CID 116788531
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 43385187
3-[[2-(trifluoromethyl)phenyl]methylsulfanyl]pyrazin-2-amine
CID 106679214
2-(2,2,3,3-tetrafluoropropylsulfanyl)pyridine-3-carboxylic acid
CID 46398493
2-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]sulfanylpyridine-3-carboxylic acid
CID 165344033
2-(2-fluoroethylsulfanyl)pyridine-3-carboxylic acid
CID 80700083
2-but-3-ynylsulfanylpyridine-3-carboxylic acid
CID 24691069
2-(2-aminoethylsulfanyl)pyridine-3-carboxylic acid;hydrochloride
CID 70452935
2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid
CID 43238191

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carboxylic acid (CID 43242335) is 2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1SCc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is CKDRNBANMBSFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO2S/c15-14(16,17)11-6-2-1-4-9(11)8-21-12-10(13(19)20)5-3-7-18-12/h1-7H,8H2,(H,19,20).
What are the key properties of 2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carboxylic acid?
2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 313.30 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 43242335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).