5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]thiophene-2-carboxylic acid

C13H9F4NO2S — CID 103243138

IUPAC5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2ccc(F)c(C(F)(F)F)c2)s1
InChIInChI=1S/C13H9F4NO2S/c14-10-3-1-7(5-9(10)13(15,16)17)18-6-8-2-4-11(21-8)12(19)20/h1-5,18H,6H2,(H,19,20)
InChIKeyUNBYMJHKWSDYDR-UHFFFAOYSA-N
MW319.28 g/mol
LogP4.22
Rot. Bonds4

About 5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]thiophene-2-carboxylic acid

5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]thiophene-2-carboxylic acid (PubChem CID 103243138) has the molecular formula C13H9F4NO2S and a molecular weight of 319.28 g/mol. Its IUPAC name is 5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]thiophene-2-carboxylic acid
PubChem CID103243138
Molecular FormulaC13H9F4NO2S
Molecular Weight319.28 g/mol
Exact Mass319.03
IUPAC Name5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2ccc(F)c(C(F)(F)F)c2)s1
InChIInChI=1S/C13H9F4NO2S/c14-10-3-1-7(5-9(10)13(15,16)17)18-6-8-2-4-11(21-8)12(19)20/h1-5,18H,6H2,(H,19,20)
InChIKeyUNBYMJHKWSDYDR-UHFFFAOYSA-N
XLogP4.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[3-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid
CID 103235008
3-[4-fluoro-3-(trifluoromethyl)anilino]propanoic acid
CID 61228436
5-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]thiophene-2-carboxylic acid
CID 103232399
[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]phenyl]methanol
CID 115969641
(E)-4-[4-fluoro-3-(trifluoromethyl)anilino]but-2-enoic acid
CID 103243137
4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)aniline
CID 61229964
5-[(3-bromo-5-methylanilino)methyl]thiophene-2-carboxylic acid
CID 107584230
benzene;[4-fluoro-3-(trifluoromethyl)phenyl]carbamic acid
CID 174945939
4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]benzene-1,2-diol
CID 61229965
5-[(2-bromo-5-chloroanilino)methyl]thiophene-2-carboxylic acid
CID 103259577
2-[4-fluoro-3-(trifluoromethyl)anilino]-N-propan-2-ylacetamide
CID 61229010
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 52774182

Frequently Asked Questions

What is the IUPAC name of 5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]thiophene-2-carboxylic acid (CID 103243138) is 5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CNc2ccc(F)c(C(F)(F)F)c2)s1.
What is the InChIKey of 5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]thiophene-2-carboxylic acid?
The InChIKey is UNBYMJHKWSDYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4NO2S/c14-10-3-1-7(5-9(10)13(15,16)17)18-6-8-2-4-11(21-8)12(19)20/h1-5,18H,6H2,(H,19,20).
What are the key properties of 5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]thiophene-2-carboxylic acid?
5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]thiophene-2-carboxylic acid has a molecular weight of 319.28 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103243138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).