3-cyano-4-(difluoromethyl)-5-ethylbenzoic acid

C11H9F2NO2 — CID 131468290

IUPAC3-cyano-4-(difluoromethyl)-5-ethylbenzoic acid
SMILESCCc1cc(C(=O)O)cc(C#N)c1C(F)F
InChIInChI=1S/C11H9F2NO2/c1-2-6-3-7(11(15)16)4-8(5-14)9(6)10(12)13/h3-4,10H,2H2,1H3,(H,15,16)
InChIKeyHBPXBYDAFSURRQ-UHFFFAOYSA-N
MW225.19 g/mol
LogP2.76
Rot. Bonds3

About 3-cyano-4-(difluoromethyl)-5-ethylbenzoic acid

3-cyano-4-(difluoromethyl)-5-ethylbenzoic acid (PubChem CID 131468290) has the molecular formula C11H9F2NO2 and a molecular weight of 225.19 g/mol. Its IUPAC name is 3-cyano-4-(difluoromethyl)-5-ethylbenzoic acid.

Molecular Properties

Compound Name3-cyano-4-(difluoromethyl)-5-ethylbenzoic acid
PubChem CID131468290
Molecular FormulaC11H9F2NO2
Molecular Weight225.19 g/mol
Exact Mass225.06
IUPAC Name3-cyano-4-(difluoromethyl)-5-ethylbenzoic acid
SMILESCCc1cc(C(=O)O)cc(C#N)c1C(F)F
InChIInChI=1S/C11H9F2NO2/c1-2-6-3-7(11(15)16)4-8(5-14)9(6)10(12)13/h3-4,10H,2H2,1H3,(H,15,16)
InChIKeyHBPXBYDAFSURRQ-UHFFFAOYSA-N
XLogP2.76
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-acetyl-2-(difluoromethyl)-3-ethylbenzonitrile
CID 131259248
2-[6-cyano-2-(difluoromethyl)-3-ethylphenyl]acetic acid
CID 134615287
4-cyano-3-ethyl-5-hydroxybenzoic acid
CID 118810532
methyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134613776
3-(chloromethyl)-5-cyano-4-(difluoromethoxy)benzoic acid
CID 134626533
3-cyano-4,5-difluorobenzoic acid
CID 105440371
ethyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134614746
5-acetyl-2-(difluoromethyl)-3-iodobenzonitrile
CID 131327033
ethyl 2-[3-(chloromethyl)-5-cyano-4-(difluoromethyl)phenyl]acetate
CID 134632963
2-[4-cyano-3-(difluoromethyl)-6-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 118850473
1-[4-(difluoromethyl)-3-ethyl-5-methylphenyl]ethanone
CID 131626156
3-cyano-4-ethyl-5-methoxybenzoic acid
CID 131530271

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-(difluoromethyl)-5-ethylbenzoic acid?
The IUPAC name of 3-cyano-4-(difluoromethyl)-5-ethylbenzoic acid (CID 131468290) is 3-cyano-4-(difluoromethyl)-5-ethylbenzoic acid.
What is the SMILES notation for 3-cyano-4-(difluoromethyl)-5-ethylbenzoic acid?
The canonical SMILES for 3-cyano-4-(difluoromethyl)-5-ethylbenzoic acid is CCc1cc(C(=O)O)cc(C#N)c1C(F)F.
What is the InChIKey of 3-cyano-4-(difluoromethyl)-5-ethylbenzoic acid?
The InChIKey is HBPXBYDAFSURRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO2/c1-2-6-3-7(11(15)16)4-8(5-14)9(6)10(12)13/h3-4,10H,2H2,1H3,(H,15,16).
What are the key properties of 3-cyano-4-(difluoromethyl)-5-ethylbenzoic acid?
3-cyano-4-(difluoromethyl)-5-ethylbenzoic acid has a molecular weight of 225.19 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-(difluoromethyl)-5-ethylbenzoic acid is sourced from PubChem (CID 131468290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).