3-[[(4-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid

C14H14FNO2S — CID 55244181

IUPAC3-[[(4-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
SMILESCN(Cc1ccc(F)cc1)Cc1ccsc1C(=O)O
InChIInChI=1S/C14H14FNO2S/c1-16(8-10-2-4-12(15)5-3-10)9-11-6-7-19-13(11)14(17)18/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyGBABWNIELXJENY-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.22
Rot. Bonds5

About 3-[[(4-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid

3-[[(4-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 55244181) has the molecular formula C14H14FNO2S and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[[(4-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(4-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
PubChem CID55244181
Molecular FormulaC14H14FNO2S
Molecular Weight279.34 g/mol
Exact Mass279.07
IUPAC Name3-[[(4-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
SMILESCN(Cc1ccc(F)cc1)Cc1ccsc1C(=O)O
InChIInChI=1S/C14H14FNO2S/c1-16(8-10-2-4-12(15)5-3-10)9-11-6-7-19-13(11)14(17)18/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyGBABWNIELXJENY-UHFFFAOYSA-N
XLogP3.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 63639033
3-[[methyl(2-phenylethyl)amino]methyl]thiophene-2-carboxylic acid
CID 65488572
3-[[methyl(2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid
CID 63640914
3-[(4-fluorophenyl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid
CID 43402885
3-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylic acid
CID 55245326
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678
3-[[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid
CID 113409388
4-[[(4-fluorophenyl)methyl-methylamino]methyl]benzamide
CID 47129744
methyl 3-[[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]methyl]thiophene-2-carboxylate
CID 97061464
3-(3-methylbutyl)thiophene-2-carboxylic acid
CID 141207026
3-[[methyl(thiophen-3-ylmethyl)amino]methyl]thiophene-2-carbohydrazide
CID 63640383
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-3-methylthiophene-2-carboxamide
CID 78814308

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(4-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid (CID 55244181) is 3-[[(4-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(4-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(4-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid is CN(Cc1ccc(F)cc1)Cc1ccsc1C(=O)O.
What is the InChIKey of 3-[[(4-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is GBABWNIELXJENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S/c1-16(8-10-2-4-12(15)5-3-10)9-11-6-7-19-13(11)14(17)18/h2-7H,8-9H2,1H3,(H,17,18).
What are the key properties of 3-[[(4-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid?
3-[[(4-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 55244181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).