5-[[3-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid

C13H10F3NO3S — CID 103235008

IUPAC5-[[3-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2cccc(OC(F)(F)F)c2)s1
InChIInChI=1S/C13H10F3NO3S/c14-13(15,16)20-9-3-1-2-8(6-9)17-7-10-4-5-11(21-10)12(18)19/h1-6,17H,7H2,(H,18,19)
InChIKeyXTGQCLQMBTUZJT-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.96
Rot. Bonds5

About 5-[[3-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid

5-[[3-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid (PubChem CID 103235008) has the molecular formula C13H10F3NO3S and a molecular weight of 317.29 g/mol. Its IUPAC name is 5-[[3-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid
PubChem CID103235008
Molecular FormulaC13H10F3NO3S
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC Name5-[[3-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2cccc(OC(F)(F)F)c2)s1
InChIInChI=1S/C13H10F3NO3S/c14-13(15,16)20-9-3-1-2-8(6-9)17-7-10-4-5-11(21-10)12(18)19/h1-6,17H,7H2,(H,18,19)
InChIKeyXTGQCLQMBTUZJT-UHFFFAOYSA-N
XLogP3.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]thiophene-2-carboxylic acid
CID 103243138
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(trifluoromethoxy)aniline
CID 168579556
N-[(5-ethylfuran-2-yl)methyl]-3-(trifluoromethoxy)aniline
CID 62345950
N-methyl-2-[3-(trifluoromethoxy)anilino]acetamide
CID 28586079
N-[[3-(trifluoromethoxy)phenyl]methyl]aniline
CID 83335491
2,2-dimethyl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 60725225
2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 62489908
N-(2,2-dimethylpropyl)-3-(trifluoromethoxy)aniline
CID 20786166
N-ethyl-2-[3-(trifluoromethoxy)anilino]acetamide
CID 28586058
N-propan-2-yl-2-[3-(trifluoromethoxy)anilino]acetamide
CID 28586045
N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-(trifluoromethoxy)aniline
CID 43766190
N-(1H-imidazol-2-ylmethyl)-3-(trifluoromethoxy)aniline
CID 54976604

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[3-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid (CID 103235008) is 5-[[3-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[3-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[3-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CNc2cccc(OC(F)(F)F)c2)s1.
What is the InChIKey of 5-[[3-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid?
The InChIKey is XTGQCLQMBTUZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3S/c14-13(15,16)20-9-3-1-2-8(6-9)17-7-10-4-5-11(21-10)12(18)19/h1-6,17H,7H2,(H,18,19).
What are the key properties of 5-[[3-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid?
5-[[3-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid has a molecular weight of 317.29 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103235008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).