3-cyano-2-(difluoromethoxy)-5-ethylbenzoic acid

C11H9F2NO3 — CID 135742933

IUPAC3-cyano-2-(difluoromethoxy)-5-ethylbenzoic acid
SMILESCCc1cc(C#N)c(OC(F)F)c(C(=O)O)c1
InChIInChI=1S/C11H9F2NO3/c1-2-6-3-7(5-14)9(17-11(12)13)8(4-6)10(15)16/h3-4,11H,2H2,1H3,(H,15,16)
InChIKeyMHAJTUHHKIULTK-UHFFFAOYSA-N
MW241.19 g/mol
LogP2.42
Rot. Bonds4

About 3-cyano-2-(difluoromethoxy)-5-ethylbenzoic acid

3-cyano-2-(difluoromethoxy)-5-ethylbenzoic acid (PubChem CID 135742933) has the molecular formula C11H9F2NO3 and a molecular weight of 241.19 g/mol. Its IUPAC name is 3-cyano-2-(difluoromethoxy)-5-ethylbenzoic acid.

Molecular Properties

Compound Name3-cyano-2-(difluoromethoxy)-5-ethylbenzoic acid
PubChem CID135742933
Molecular FormulaC11H9F2NO3
Molecular Weight241.19 g/mol
Exact Mass241.06
IUPAC Name3-cyano-2-(difluoromethoxy)-5-ethylbenzoic acid
SMILESCCc1cc(C#N)c(OC(F)F)c(C(=O)O)c1
InChIInChI=1S/C11H9F2NO3/c1-2-6-3-7(5-14)9(17-11(12)13)8(4-6)10(15)16/h3-4,11H,2H2,1H3,(H,15,16)
InChIKeyMHAJTUHHKIULTK-UHFFFAOYSA-N
XLogP2.42
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-cyano-2-(difluoromethoxy)-5-ethylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-3-cyano-2-(difluoromethoxy)benzoic acid
CID 171022693
ethyl 5-(chloromethyl)-3-cyano-2-(difluoromethoxy)benzoate
CID 134651167
2-bromo-3-cyano-5-ethylbenzoic acid
CID 118997940
methyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134613776
ethyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134614746
methyl 5-bromo-3-cyano-2-(difluoromethoxy)benzoate
CID 171010903
2-[3-(chloromethyl)-5-cyano-4-(difluoromethoxy)phenyl]acetic acid
CID 134626534
2-(3-cyano-5-ethyl-2-methoxyphenyl)acetic acid
CID 135742992
3-cyano-4-(difluoromethoxy)-5-sulfanylbenzoic acid
CID 134640397
3-(chloromethyl)-5-cyano-4-(difluoromethoxy)benzoic acid
CID 134626533
methyl 2-[5-(aminomethyl)-3-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134658208
5-acetyl-2-(difluoromethoxy)-4-ethylbenzonitrile
CID 171030848

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-(difluoromethoxy)-5-ethylbenzoic acid?
The IUPAC name of 3-cyano-2-(difluoromethoxy)-5-ethylbenzoic acid (CID 135742933) is 3-cyano-2-(difluoromethoxy)-5-ethylbenzoic acid.
What is the SMILES notation for 3-cyano-2-(difluoromethoxy)-5-ethylbenzoic acid?
The canonical SMILES for 3-cyano-2-(difluoromethoxy)-5-ethylbenzoic acid is CCc1cc(C#N)c(OC(F)F)c(C(=O)O)c1.
What is the InChIKey of 3-cyano-2-(difluoromethoxy)-5-ethylbenzoic acid?
The InChIKey is MHAJTUHHKIULTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO3/c1-2-6-3-7(5-14)9(17-11(12)13)8(4-6)10(15)16/h3-4,11H,2H2,1H3,(H,15,16).
What are the key properties of 3-cyano-2-(difluoromethoxy)-5-ethylbenzoic acid?
3-cyano-2-(difluoromethoxy)-5-ethylbenzoic acid has a molecular weight of 241.19 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-(difluoromethoxy)-5-ethylbenzoic acid is sourced from PubChem (CID 135742933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).