2-[(3-fluorophenyl)methyl]thiophene-3-carboxylic acid

C12H9FO2S — CID 71773236

IUPAC2-[(3-fluorophenyl)methyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1ccsc1Cc1cccc(F)c1
InChIInChI=1S/C12H9FO2S/c13-9-3-1-2-8(6-9)7-11-10(12(14)15)4-5-16-11/h1-6H,7H2,(H,14,15)
InChIKeySIMQZBNZXHEJCX-UHFFFAOYSA-N
MW236.27 g/mol
LogP3.18
Rot. Bonds3

About 2-[(3-fluorophenyl)methyl]thiophene-3-carboxylic acid

2-[(3-fluorophenyl)methyl]thiophene-3-carboxylic acid (PubChem CID 71773236) has the molecular formula C12H9FO2S and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]thiophene-3-carboxylic acid
PubChem CID71773236
Molecular FormulaC12H9FO2S
Molecular Weight236.27 g/mol
Exact Mass236.03
IUPAC Name2-[(3-fluorophenyl)methyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1ccsc1Cc1cccc(F)c1
InChIInChI=1S/C12H9FO2S/c13-9-3-1-2-8(6-9)7-11-10(12(14)15)4-5-16-11/h1-6H,7H2,(H,14,15)
InChIKeySIMQZBNZXHEJCX-UHFFFAOYSA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chlorophenyl)methyl]thiophene-3-carboxylic acid
CID 71775413
3-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 63639033
8-azabicyclo[3.2.1]octan-3-ylmethyl-[2-[(3-fluorophenyl)methyl]thiophen-3-yl]carbamic acid
CID 69442470
5-[(3-fluorophenyl)methyl]furan-2-carboxylic acid
CID 83641773
4-[(3-fluorophenyl)methyl]furan-2-carboxylic acid
CID 84724580
1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid
CID 63278513
2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 115485286
5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 63289360
2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzoic acid
CID 79837694
2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid
CID 106699660
3-fluoro-4-[(3-fluorophenyl)methyl]benzoic acid
CID 67973995
4-fluoro-2-[(3-fluorophenyl)methoxy]benzoic acid
CID 107014381

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-[(3-fluorophenyl)methyl]thiophene-3-carboxylic acid (CID 71773236) is 2-[(3-fluorophenyl)methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]thiophene-3-carboxylic acid is O=C(O)c1ccsc1Cc1cccc(F)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]thiophene-3-carboxylic acid?
The InChIKey is SIMQZBNZXHEJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FO2S/c13-9-3-1-2-8(6-9)7-11-10(12(14)15)4-5-16-11/h1-6H,7H2,(H,14,15).
What are the key properties of 2-[(3-fluorophenyl)methyl]thiophene-3-carboxylic acid?
2-[(3-fluorophenyl)methyl]thiophene-3-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 71773236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).