3-(2-aminoethynyl)-4-(2,2,2-trifluoroethyl)benzoic acid

C11H8F3NO2 — CID 174537633

IUPAC3-(2-aminoethynyl)-4-(2,2,2-trifluoroethyl)benzoic acid
SMILESNC#Cc1cc(C(=O)O)ccc1CC(F)(F)F
InChIInChI=1S/C11H8F3NO2/c12-11(13,14)6-9-2-1-8(10(16)17)5-7(9)3-4-15/h1-2,5H,6,15H2,(H,16,17)
InChIKeySCQOSWCRCOZSGK-UHFFFAOYSA-N
MW243.18 g/mol
LogP1.76
Rot. Bonds2

About 3-(2-aminoethynyl)-4-(2,2,2-trifluoroethyl)benzoic acid

3-(2-aminoethynyl)-4-(2,2,2-trifluoroethyl)benzoic acid (PubChem CID 174537633) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is 3-(2-aminoethynyl)-4-(2,2,2-trifluoroethyl)benzoic acid.

Molecular Properties

Compound Name3-(2-aminoethynyl)-4-(2,2,2-trifluoroethyl)benzoic acid
PubChem CID174537633
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Name3-(2-aminoethynyl)-4-(2,2,2-trifluoroethyl)benzoic acid
SMILESNC#Cc1cc(C(=O)O)ccc1CC(F)(F)F
InChIInChI=1S/C11H8F3NO2/c12-11(13,14)6-9-2-1-8(10(16)17)5-7(9)3-4-15/h1-2,5H,6,15H2,(H,16,17)
InChIKeySCQOSWCRCOZSGK-UHFFFAOYSA-N
XLogP1.76
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid
CID 91883693
4-hydroxy-3-(2,2,2-trifluoroethyl)benzoic acid
CID 174573834
4-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)benzoic acid
CID 175262025
2,5-bis(2,2,2-trifluoroethyl)benzoic acid
CID 87232207
5-hydroxy-2-(2,2,2-trifluoroethyl)benzoic acid
CID 91883399
3,4-bis(fluoromethyl)benzoic acid
CID 67445489
3-(2,2,2-trifluoroethyl)benzoic acid
CID 14087914
4-(2-aminoethyl)-3-fluorobenzoic acid
CID 68728467
2-(hydroxymethyl)-4-(4,4,4-trifluorobut-2-en-2-yl)benzoic acid
CID 170166561
4-(bromomethyl)-3-(trifluoromethyl)benzoic acid
CID 23145893
3-(aminomethyl)-4-(carboxymethyl)benzoic acid
CID 171318180
2-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]acetic acid
CID 91883083

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethynyl)-4-(2,2,2-trifluoroethyl)benzoic acid?
The IUPAC name of 3-(2-aminoethynyl)-4-(2,2,2-trifluoroethyl)benzoic acid (CID 174537633) is 3-(2-aminoethynyl)-4-(2,2,2-trifluoroethyl)benzoic acid.
What is the SMILES notation for 3-(2-aminoethynyl)-4-(2,2,2-trifluoroethyl)benzoic acid?
The canonical SMILES for 3-(2-aminoethynyl)-4-(2,2,2-trifluoroethyl)benzoic acid is NC#Cc1cc(C(=O)O)ccc1CC(F)(F)F.
What is the InChIKey of 3-(2-aminoethynyl)-4-(2,2,2-trifluoroethyl)benzoic acid?
The InChIKey is SCQOSWCRCOZSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2/c12-11(13,14)6-9-2-1-8(10(16)17)5-7(9)3-4-15/h1-2,5H,6,15H2,(H,16,17).
What are the key properties of 3-(2-aminoethynyl)-4-(2,2,2-trifluoroethyl)benzoic acid?
3-(2-aminoethynyl)-4-(2,2,2-trifluoroethyl)benzoic acid has a molecular weight of 243.18 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethynyl)-4-(2,2,2-trifluoroethyl)benzoic acid is sourced from PubChem (CID 174537633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).