5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-carboxylic acid

C14H12F3NO2S — CID 103232638

IUPAC5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNCc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C14H12F3NO2S/c15-14(16,17)10-3-1-2-9(6-10)7-18-8-11-4-5-12(21-11)13(19)20/h1-6,18H,7-8H2,(H,19,20)
InChIKeyYFLJXJSSGDQWTK-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.75
Rot. Bonds5

About 5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-carboxylic acid

5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 103232638) has the molecular formula C14H12F3NO2S and a molecular weight of 315.32 g/mol. Its IUPAC name is 5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-carboxylic acid
PubChem CID103232638
Molecular FormulaC14H12F3NO2S
Molecular Weight315.32 g/mol
Exact Mass315.05
IUPAC Name5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNCc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C14H12F3NO2S/c15-14(16,17)10-3-1-2-9(6-10)7-18-8-11-4-5-12(21-11)13(19)20/h1-6,18H,7-8H2,(H,19,20)
InChIKeyYFLJXJSSGDQWTK-UHFFFAOYSA-N
XLogP3.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
N-(thiophen-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine
CID 1460717
5-[[2-[3-(trifluoromethyl)phenyl]butanoylamino]methyl]thiophene-2-carboxylic acid
CID 122110430
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 60981806
2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 104643670
N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine;oxalic acid
CID 17367770
3-[[3-(trifluoromethyl)phenyl]methylamino]propanamide
CID 43090002
3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 67186153
5-[2-(methanesulfonamido)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 33248716
N-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]acetamide
CID 28684436
5-[[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-carboxamide
CID 166373289
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577

Frequently Asked Questions

What is the IUPAC name of 5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-carboxylic acid (CID 103232638) is 5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CNCc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is YFLJXJSSGDQWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2S/c15-14(16,17)10-3-1-2-9(6-10)7-18-8-11-4-5-12(21-11)13(19)20/h1-6,18H,7-8H2,(H,19,20).
What are the key properties of 5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-carboxylic acid?
5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 315.32 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103232638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).