4-fluoro-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzoic acid

C15H16FNO2S — CID 107908041

IUPAC4-fluoro-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzoic acid
SMILESCN(CCc1cccs1)Cc1cc(F)ccc1C(=O)O
InChIInChI=1S/C15H16FNO2S/c1-17(7-6-13-3-2-8-20-13)10-11-9-12(16)4-5-14(11)15(18)19/h2-5,8-9H,6-7,10H2,1H3,(H,18,19)
InChIKeyRZKYOXQQPAYJAM-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.26
Rot. Bonds6

About 4-fluoro-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzoic acid

4-fluoro-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzoic acid (PubChem CID 107908041) has the molecular formula C15H16FNO2S and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-fluoro-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzoic acid
PubChem CID107908041
Molecular FormulaC15H16FNO2S
Molecular Weight293.36 g/mol
Exact Mass293.09
IUPAC Name4-fluoro-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzoic acid
SMILESCN(CCc1cccs1)Cc1cc(F)ccc1C(=O)O
InChIInChI=1S/C15H16FNO2S/c1-17(7-6-13-3-2-8-20-13)10-11-9-12(16)4-5-14(11)15(18)19/h2-5,8-9H,6-7,10H2,1H3,(H,18,19)
InChIKeyRZKYOXQQPAYJAM-UHFFFAOYSA-N
XLogP3.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid
CID 113319885
2-[(dimethylamino)methyl]-4-fluorobenzoic acid
CID 107907408
4-fluoro-2-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid
CID 114014604
4-methyl-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid
CID 79487821
2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid
CID 104548693
N-[(4-bromo-2-fluorophenyl)methyl]-N-methyl-2-thiophen-2-ylethanamine
CID 79038374
2-methoxy-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzoic acid
CID 106793477
4-fluoro-2-hydroxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 103829573
1-[5-chloro-2-hydroxy-3-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]ethanone
CID 79488695
2-ethyl-4-fluorobenzoic acid
CID 22101376
1-(2,4-difluorophenyl)-3-thiophen-2-ylpropan-1-one
CID 63773682
[4-methoxy-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]boronic acid
CID 79489171

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzoic acid?
The IUPAC name of 4-fluoro-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzoic acid (CID 107908041) is 4-fluoro-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzoic acid is CN(CCc1cccs1)Cc1cc(F)ccc1C(=O)O.
What is the InChIKey of 4-fluoro-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzoic acid?
The InChIKey is RZKYOXQQPAYJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2S/c1-17(7-6-13-3-2-8-20-13)10-11-9-12(16)4-5-14(11)15(18)19/h2-5,8-9H,6-7,10H2,1H3,(H,18,19).
What are the key properties of 4-fluoro-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzoic acid?
4-fluoro-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzoic acid has a molecular weight of 293.36 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 107908041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).