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

C14H14FNO2S — CID 63639033

IUPAC3-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
SMILESCN(Cc1cccc(F)c1)Cc1ccsc1C(=O)O
InChIInChI=1S/C14H14FNO2S/c1-16(8-10-3-2-4-12(15)7-10)9-11-5-6-19-13(11)14(17)18/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyPPAFGWALIBLMJJ-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.22
Rot. Bonds5

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

3-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 63639033) has the molecular formula C14H14FNO2S and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
PubChem CID63639033
Molecular FormulaC14H14FNO2S
Molecular Weight279.34 g/mol
Exact Mass279.07
IUPAC Name3-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
SMILESCN(Cc1cccc(F)c1)Cc1ccsc1C(=O)O
InChIInChI=1S/C14H14FNO2S/c1-16(8-10-3-2-4-12(15)7-10)9-11-5-6-19-13(11)14(17)18/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyPPAFGWALIBLMJJ-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-[[(4-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 55244181
5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 63289360
3-[[methyl(2-phenylethyl)amino]methyl]thiophene-2-carboxylic acid
CID 65488572
2-amino-6-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 104824281
5-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 63377918
1-(3-bromothiophen-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]ethanone
CID 62050577
3-[[methyl(2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid
CID 63640914
2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid
CID 104548693
N-[(4-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)-N-methylmethanamine
CID 54942400
4-chloro-2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid
CID 78979630
3-amino-4-[[(3-fluorophenyl)methyl-methylamino]methyl]benzamide
CID 43375822
3-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylic acid
CID 55245326

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid (CID 63639033) is 3-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid is CN(Cc1cccc(F)c1)Cc1ccsc1C(=O)O.
What is the InChIKey of 3-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is PPAFGWALIBLMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S/c1-16(8-10-3-2-4-12(15)7-10)9-11-5-6-19-13(11)14(17)18/h2-7H,8-9H2,1H3,(H,17,18).
What are the key properties of 3-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid?
3-[[(3-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-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63639033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).