3-[cyano(cyclopropyl)methyl]-5-(trifluoromethyl)benzoic acid

C13H10F3NO2 — CID 155166591

IUPAC3-[cyano(cyclopropyl)methyl]-5-(trifluoromethyl)benzoic acid
SMILESN#CC(c1cc(C(=O)O)cc(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C13H10F3NO2/c14-13(15,16)10-4-8(3-9(5-10)12(18)19)11(6-17)7-1-2-7/h3-5,7,11H,1-2H2,(H,18,19)
InChIKeyMPKDCJJCTSROOB-UHFFFAOYSA-N
MW269.22 g/mol
LogP3.42
Rot. Bonds3

About 3-[cyano(cyclopropyl)methyl]-5-(trifluoromethyl)benzoic acid

3-[cyano(cyclopropyl)methyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 155166591) has the molecular formula C13H10F3NO2 and a molecular weight of 269.22 g/mol. Its IUPAC name is 3-[cyano(cyclopropyl)methyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[cyano(cyclopropyl)methyl]-5-(trifluoromethyl)benzoic acid
PubChem CID155166591
Molecular FormulaC13H10F3NO2
Molecular Weight269.22 g/mol
Exact Mass269.07
IUPAC Name3-[cyano(cyclopropyl)methyl]-5-(trifluoromethyl)benzoic acid
SMILESN#CC(c1cc(C(=O)O)cc(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C13H10F3NO2/c14-13(15,16)10-4-8(3-9(5-10)12(18)19)11(6-17)7-1-2-7/h3-5,7,11H,1-2H2,(H,18,19)
InChIKeyMPKDCJJCTSROOB-UHFFFAOYSA-N
XLogP3.42
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Trifluoromethyl)benzoic acid
CID 9963
3,5-Bis(trifluoromethyl)benzoic acid
CID 12889
2-(Cyanomethyl)benzoic acid
CID 81114
3-(1-Cyanoethyl)benzoic acid
CID 98370
4-Cyclopropylbenzoic acid
CID 282064
3-Cyanobenzoic acid
CID 15875
Benzoic acid, 3-(1-methylethyl)-
CID 138552
3-Cyclopropylbenzoic acid
CID 282065
3'-Trifluoromethyl [1,1'-biphenyl]-3-carboxylic acid
CID 2782716
2-Cyanobenzoic acid
CID 138061
2-(2-Cyanophenyl)benzoic acid
CID 231613
3-Fluoro-5-(trifluoromethyl)benzoic acid
CID 519222

Frequently Asked Questions

What is the IUPAC name of 3-[cyano(cyclopropyl)methyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[cyano(cyclopropyl)methyl]-5-(trifluoromethyl)benzoic acid (CID 155166591) is 3-[cyano(cyclopropyl)methyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[cyano(cyclopropyl)methyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[cyano(cyclopropyl)methyl]-5-(trifluoromethyl)benzoic acid is N#CC(c1cc(C(=O)O)cc(C(F)(F)F)c1)C1CC1.
What is the InChIKey of 3-[cyano(cyclopropyl)methyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is MPKDCJJCTSROOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2/c14-13(15,16)10-4-8(3-9(5-10)12(18)19)11(6-17)7-1-2-7/h3-5,7,11H,1-2H2,(H,18,19).
What are the key properties of 3-[cyano(cyclopropyl)methyl]-5-(trifluoromethyl)benzoic acid?
3-[cyano(cyclopropyl)methyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 269.22 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyano(cyclopropyl)methyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 155166591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).