2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid

C13H7Cl2F3O2S — CID 45140788

IUPAC2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1c(Cl)sc(Cl)c1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H7Cl2F3O2S/c14-10-8(9(12(19)20)11(15)21-10)5-6-2-1-3-7(4-6)13(16,17)18/h1-4H,5H2,(H,19,20)
InChIKeyIGAQFIHZHKPNOM-UHFFFAOYSA-N
MW355.16 g/mol
LogP5.36
Rot. Bonds3

About 2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid

2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid (PubChem CID 45140788) has the molecular formula C13H7Cl2F3O2S and a molecular weight of 355.16 g/mol. Its IUPAC name is 2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid
PubChem CID45140788
Molecular FormulaC13H7Cl2F3O2S
Molecular Weight355.16 g/mol
Exact Mass353.95
IUPAC Name2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1c(Cl)sc(Cl)c1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H7Cl2F3O2S/c14-10-8(9(12(19)20)11(15)21-10)5-6-2-1-3-7(4-6)13(16,17)18/h1-4H,5H2,(H,19,20)
InChIKeyIGAQFIHZHKPNOM-UHFFFAOYSA-N
XLogP5.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.16
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-oxobut-3-enyl)-6-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid
CID 167682714
5-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxylic acid
CID 90399964
2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid
CID 149120957
4-[(1S)-1-[[2,5-dichloro-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 45141385
acetic acid;[3-(trifluoromethyl)phenyl]methanol
CID 71340400
6-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxylic acid
CID 70280706
4-[1-[[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]cyclopropyl]benzoic acid;methanol
CID 143623624
1,3-dinitro-2-[[3-(trifluoromethyl)phenyl]methyl]benzene
CID 22950728
N-[(1S)-1-[4-(benzenesulfonylcarbamoyl)phenyl]ethyl]-2,5-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxamide;4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[(1R)-1-[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid;4-[[[2,5-dichloro-4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]methyl]benzoic acid;4-[(1S)-1-[[2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 159068487
5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-carboxylic acid
CID 103232638
3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
1-(3,5-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 114966350

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid?
The IUPAC name of 2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid (CID 45140788) is 2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid is O=C(O)c1c(Cl)sc(Cl)c1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid?
The InChIKey is IGAQFIHZHKPNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2F3O2S/c14-10-8(9(12(19)20)11(15)21-10)5-6-2-1-3-7(4-6)13(16,17)18/h1-4H,5H2,(H,19,20).
What are the key properties of 2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid?
2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid has a molecular weight of 355.16 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 45140788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).