3-chloro-4-(2-cyano-3-fluorophenoxy)benzoic acid

C14H7ClFNO3 — CID 79522906

IUPAC3-chloro-4-(2-cyano-3-fluorophenoxy)benzoic acid
SMILESN#Cc1c(F)cccc1Oc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C14H7ClFNO3/c15-10-6-8(14(18)19)4-5-13(10)20-12-3-1-2-11(16)9(12)7-17/h1-6H,(H,18,19)
InChIKeyUUGWCFDUVXDYNH-UHFFFAOYSA-N
MW291.67 g/mol
LogP3.84
Rot. Bonds3

About 3-chloro-4-(2-cyano-3-fluorophenoxy)benzoic acid

3-chloro-4-(2-cyano-3-fluorophenoxy)benzoic acid (PubChem CID 79522906) has the molecular formula C14H7ClFNO3 and a molecular weight of 291.67 g/mol. Its IUPAC name is 3-chloro-4-(2-cyano-3-fluorophenoxy)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(2-cyano-3-fluorophenoxy)benzoic acid
PubChem CID79522906
Molecular FormulaC14H7ClFNO3
Molecular Weight291.67 g/mol
Exact Mass291.01
IUPAC Name3-chloro-4-(2-cyano-3-fluorophenoxy)benzoic acid
SMILESN#Cc1c(F)cccc1Oc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C14H7ClFNO3/c15-10-6-8(14(18)19)4-5-13(10)20-12-3-1-2-11(16)9(12)7-17/h1-6H,(H,18,19)
InChIKeyUUGWCFDUVXDYNH-UHFFFAOYSA-N
XLogP3.84
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.67
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-cyano-3-fluorophenoxy)benzoic acid
CID 63943454
4-(3-chloro-2-cyanophenoxy)-3-methylbenzoic acid
CID 107672821
3-chloro-4-(3-cyanophenoxy)benzoic acid
CID 81151688
3-chloro-4-(2,5-dichlorophenoxy)benzoic acid
CID 63513310
2-(3-chloro-2-cyanophenoxy)-5-fluorobenzoic acid
CID 115298124
3-chloro-4-[(3-fluoro-2-pyridinyl)oxy]benzoic acid
CID 62733254
2-(3-chloro-2-cyanophenoxy)-4-fluorobenzoic acid
CID 107016561
2-fluoro-6-(2-fluoro-4-formylphenoxy)benzonitrile
CID 43609110
2-[5-chloro-2-(hydroxymethyl)phenoxy]-6-fluorobenzonitrile
CID 114846109
2-(3-chlorophenoxy)-6-fluorobenzonitrile
CID 24777412
2-(2,4-dichlorophenoxy)-6-methylbenzonitrile
CID 21429560
3-chloro-4-(2-ethoxyphenoxy)benzoic acid
CID 63089145

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-cyano-3-fluorophenoxy)benzoic acid?
The IUPAC name of 3-chloro-4-(2-cyano-3-fluorophenoxy)benzoic acid (CID 79522906) is 3-chloro-4-(2-cyano-3-fluorophenoxy)benzoic acid.
What is the SMILES notation for 3-chloro-4-(2-cyano-3-fluorophenoxy)benzoic acid?
The canonical SMILES for 3-chloro-4-(2-cyano-3-fluorophenoxy)benzoic acid is N#Cc1c(F)cccc1Oc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-(2-cyano-3-fluorophenoxy)benzoic acid?
The InChIKey is UUGWCFDUVXDYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClFNO3/c15-10-6-8(14(18)19)4-5-13(10)20-12-3-1-2-11(16)9(12)7-17/h1-6H,(H,18,19).
What are the key properties of 3-chloro-4-(2-cyano-3-fluorophenoxy)benzoic acid?
3-chloro-4-(2-cyano-3-fluorophenoxy)benzoic acid has a molecular weight of 291.67 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-cyano-3-fluorophenoxy)benzoic acid is sourced from PubChem (CID 79522906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).