4-[(3-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid

C14H14FNO2S — CID 80728145

IUPAC4-[(3-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN(C)c1cccc(F)c1
InChIInChI=1S/C14H14FNO2S/c1-9-10(6-13(19-9)14(17)18)8-16(2)12-5-3-4-11(15)7-12/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyRBRRVSCEHFKZFF-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.53
Rot. Bonds4

About 4-[(3-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid

4-[(3-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 80728145) has the molecular formula C14H14FNO2S and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[(3-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID80728145
Molecular FormulaC14H14FNO2S
Molecular Weight279.34 g/mol
Exact Mass279.07
IUPAC Name4-[(3-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN(C)c1cccc(F)c1
InChIInChI=1S/C14H14FNO2S/c1-9-10(6-13(19-9)14(17)18)8-16(2)12-5-3-4-11(15)7-12/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyRBRRVSCEHFKZFF-UHFFFAOYSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(3-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid (CID 80728145) is 4-[(3-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(3-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(3-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CN(C)c1cccc(F)c1.
What is the InChIKey of 4-[(3-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is RBRRVSCEHFKZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S/c1-9-10(6-13(19-9)14(17)18)8-16(2)12-5-3-4-11(15)7-12/h3-7H,8H2,1-2H3,(H,17,18).
What are the key properties of 4-[(3-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid?
4-[(3-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 80728145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).