4-(aminomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoic acid

C10H7F3N2O2S — CID 118851295

IUPAC4-(aminomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoic acid
SMILESN#Cc1cc(CN)c(SC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C10H7F3N2O2S/c11-10(12,13)18-8-2-7(9(16)17)5(3-14)1-6(8)4-15/h1-2H,4,15H2,(H,16,17)
InChIKeyDKDQMNWISNUNLM-UHFFFAOYSA-N
MW276.24 g/mol
LogP2.33
Rot. Bonds3

About 4-(aminomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoic acid

4-(aminomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoic acid (PubChem CID 118851295) has the molecular formula C10H7F3N2O2S and a molecular weight of 276.24 g/mol. Its IUPAC name is 4-(aminomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-(aminomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoic acid
PubChem CID118851295
Molecular FormulaC10H7F3N2O2S
Molecular Weight276.24 g/mol
Exact Mass276.02
IUPAC Name4-(aminomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoic acid
SMILESN#Cc1cc(CN)c(SC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C10H7F3N2O2S/c11-10(12,13)18-8-2-7(9(16)17)5(3-14)1-6(8)4-15/h1-2H,4,15H2,(H,16,17)
InChIKeyDKDQMNWISNUNLM-UHFFFAOYSA-N
XLogP2.33
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate
CID 134644635
methyl 4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134646046
3-(aminomethyl)-4-cyano-2-(trifluoromethylsulfanyl)benzoic acid
CID 134651829
2-[5-(chloromethyl)-4-cyano-2-(trifluoromethylsulfanyl)phenyl]acetic acid
CID 134629963
ethyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654917
4-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoic acid
CID 118817268
ethyl 4-bromo-2-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134650568
ethyl 2-[4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653026
5-(aminomethyl)-4-cyano-2-sulfanylbenzoic acid
CID 131030296
5-(aminomethyl)-2-chloro-4-cyanobenzoic acid
CID 131027958
methyl 2-cyano-4-hydroxy-5-(trifluoromethylsulfanyl)benzoate
CID 134647729
5-(aminomethyl)-4-cyano-2-(difluoromethoxy)benzoic acid
CID 134651854

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoic acid?
The IUPAC name of 4-(aminomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoic acid (CID 118851295) is 4-(aminomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoic acid.
What is the SMILES notation for 4-(aminomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoic acid?
The canonical SMILES for 4-(aminomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoic acid is N#Cc1cc(CN)c(SC(F)(F)F)cc1C(=O)O.
What is the InChIKey of 4-(aminomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoic acid?
The InChIKey is DKDQMNWISNUNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O2S/c11-10(12,13)18-8-2-7(9(16)17)5(3-14)1-6(8)4-15/h1-2H,4,15H2,(H,16,17).
What are the key properties of 4-(aminomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoic acid?
4-(aminomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoic acid has a molecular weight of 276.24 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoic acid is sourced from PubChem (CID 118851295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).