6-(aminomethyl)-3-cyano-2-(trifluoromethoxy)benzoic acid

C10H7F3N2O3 — CID 134651948

IUPAC6-(aminomethyl)-3-cyano-2-(trifluoromethoxy)benzoic acid
SMILESN#Cc1ccc(CN)c(C(=O)O)c1OC(F)(F)F
InChIInChI=1S/C10H7F3N2O3/c11-10(12,13)18-8-6(4-15)2-1-5(3-14)7(8)9(16)17/h1-2H,3,14H2,(H,16,17)
InChIKeyRTMSHULGBUNCKL-UHFFFAOYSA-N
MW260.17 g/mol
LogP1.61
Rot. Bonds3

About 6-(aminomethyl)-3-cyano-2-(trifluoromethoxy)benzoic acid

6-(aminomethyl)-3-cyano-2-(trifluoromethoxy)benzoic acid (PubChem CID 134651948) has the molecular formula C10H7F3N2O3 and a molecular weight of 260.17 g/mol. Its IUPAC name is 6-(aminomethyl)-3-cyano-2-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name6-(aminomethyl)-3-cyano-2-(trifluoromethoxy)benzoic acid
PubChem CID134651948
Molecular FormulaC10H7F3N2O3
Molecular Weight260.17 g/mol
Exact Mass260.04
IUPAC Name6-(aminomethyl)-3-cyano-2-(trifluoromethoxy)benzoic acid
SMILESN#Cc1ccc(CN)c(C(=O)O)c1OC(F)(F)F
InChIInChI=1S/C10H7F3N2O3/c11-10(12,13)18-8-6(4-15)2-1-5(3-14)7(8)9(16)17/h1-2H,3,14H2,(H,16,17)
InChIKeyRTMSHULGBUNCKL-UHFFFAOYSA-N
XLogP1.61
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.17
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoic acid
CID 134651856
methyl 3-cyano-6-(hydroxymethyl)-2-(trifluoromethoxy)benzoate
CID 134647530
2-[3-cyano-6-ethyl-2-(trifluoromethoxy)phenyl]acetic acid
CID 135743047
ethyl 2-[4-cyano-2-hydroxy-3-(trifluoromethoxy)phenyl]acetate
CID 134655659
3-(aminomethyl)-6-cyano-2-methylbenzoic acid
CID 131118349
methyl 3-(aminomethyl)-4-cyano-2-(trifluoromethoxy)benzoate
CID 134645635
ethyl 2-[2-(bromomethyl)-4-cyano-3-(trifluoromethoxy)phenyl]acetate
CID 134652983
ethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
CID 134653381
5-(aminomethyl)-2-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134668983
methyl 6-bromo-3-cyano-2-(trifluoromethoxy)benzoate
CID 134649517
4-cyano-3-(difluoromethoxy)-2-(trifluoromethoxy)benzoic acid
CID 118799492
2-(chloromethyl)-3-cyano-6-(trifluoromethoxy)benzoic acid
CID 134619908

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-3-cyano-2-(trifluoromethoxy)benzoic acid?
The IUPAC name of 6-(aminomethyl)-3-cyano-2-(trifluoromethoxy)benzoic acid (CID 134651948) is 6-(aminomethyl)-3-cyano-2-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 6-(aminomethyl)-3-cyano-2-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 6-(aminomethyl)-3-cyano-2-(trifluoromethoxy)benzoic acid is N#Cc1ccc(CN)c(C(=O)O)c1OC(F)(F)F.
What is the InChIKey of 6-(aminomethyl)-3-cyano-2-(trifluoromethoxy)benzoic acid?
The InChIKey is RTMSHULGBUNCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O3/c11-10(12,13)18-8-6(4-15)2-1-5(3-14)7(8)9(16)17/h1-2H,3,14H2,(H,16,17).
What are the key properties of 6-(aminomethyl)-3-cyano-2-(trifluoromethoxy)benzoic acid?
6-(aminomethyl)-3-cyano-2-(trifluoromethoxy)benzoic acid has a molecular weight of 260.17 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-3-cyano-2-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 134651948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).