5-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]thiophene-2-carboxylic acid

C15H16FNO2S — CID 103256955

IUPAC5-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]thiophene-2-carboxylic acid
SMILESCc1ccc(C(C)NCc2ccc(C(=O)O)s2)cc1F
InChIInChI=1S/C15H16FNO2S/c1-9-3-4-11(7-13(9)16)10(2)17-8-12-5-6-14(20-12)15(18)19/h3-7,10,17H,8H2,1-2H3,(H,18,19)
InChIKeyPFJSLSHMTKBTPT-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.74
Rot. Bonds5

About 5-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]thiophene-2-carboxylic acid

5-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 103256955) has the molecular formula C15H16FNO2S and a molecular weight of 293.36 g/mol. Its IUPAC name is 5-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]thiophene-2-carboxylic acid
PubChem CID103256955
Molecular FormulaC15H16FNO2S
Molecular Weight293.36 g/mol
Exact Mass293.09
IUPAC Name5-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]thiophene-2-carboxylic acid
SMILESCc1ccc(C(C)NCc2ccc(C(=O)O)s2)cc1F
InChIInChI=1S/C15H16FNO2S/c1-9-3-4-11(7-13(9)16)10(2)17-8-12-5-6-14(20-12)15(18)19/h3-7,10,17H,8H2,1-2H3,(H,18,19)
InChIKeyPFJSLSHMTKBTPT-UHFFFAOYSA-N
XLogP3.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[1-(4-bromophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 103245719
5-[[1-(3-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 103242506
5-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103258542
5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103258908
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 102836556
1-(3,4-difluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 43223863
2-[5-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]thiophen-2-yl]acetic acid
CID 82885615
5-[(1-cyclopropylethylamino)methyl]thiophene-2-carboxylic acid
CID 103238535
N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
CID 60820092
3-[1-(3-fluoro-4-methylphenyl)ethylamino]-1-morpholin-4-ylpropan-1-one
CID 115713460
1-[1-(3-fluoro-4-methylphenyl)ethylamino]-3-methylbutan-2-ol
CID 113261628
(2R)-1-[[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]amino]butan-2-ol
CID 97051735

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]thiophene-2-carboxylic acid (CID 103256955) is 5-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]thiophene-2-carboxylic acid is Cc1ccc(C(C)NCc2ccc(C(=O)O)s2)cc1F.
What is the InChIKey of 5-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is PFJSLSHMTKBTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2S/c1-9-3-4-11(7-13(9)16)10(2)17-8-12-5-6-14(20-12)15(18)19/h3-7,10,17H,8H2,1-2H3,(H,18,19).
What are the key properties of 5-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]thiophene-2-carboxylic acid?
5-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103256955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).