3-(3,5-dichlorophenyl)-5-fluoro-4-methylbenzoic acid

C14H9Cl2FO2 — CID 176508654

IUPAC3-(3,5-dichlorophenyl)-5-fluoro-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H9Cl2FO2/c1-7-12(4-9(14(18)19)5-13(7)17)8-2-10(15)6-11(16)3-8/h2-6H,1H3,(H,18,19)
InChIKeyWFSKNEMPLVEFFR-UHFFFAOYSA-N
MW299.13 g/mol
LogP4.81
Rot. Bonds2

About 3-(3,5-dichlorophenyl)-5-fluoro-4-methylbenzoic acid

3-(3,5-dichlorophenyl)-5-fluoro-4-methylbenzoic acid (PubChem CID 176508654) has the molecular formula C14H9Cl2FO2 and a molecular weight of 299.13 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-5-fluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-5-fluoro-4-methylbenzoic acid
PubChem CID176508654
Molecular FormulaC14H9Cl2FO2
Molecular Weight299.13 g/mol
Exact Mass298.00
IUPAC Name3-(3,5-dichlorophenyl)-5-fluoro-4-methylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H9Cl2FO2/c1-7-12(4-9(14(18)19)5-13(7)17)8-2-10(15)6-11(16)3-8/h2-6H,1H3,(H,18,19)
InChIKeyWFSKNEMPLVEFFR-UHFFFAOYSA-N
XLogP4.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.13
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-chloro-5-fluorophenyl)-5-fluoro-4-methylbenzoic acid
CID 176508653
3-fluoro-5-(3-hydroxyphenyl)-4-methylbenzoic acid
CID 176508639
3-chloro-5-(2-fluorophenyl)benzoic acid
CID 46314465
3-fluoro-5-(3-methoxyphenyl)-4-methylbenzoic acid
CID 176508636
4-(3-chloro-5-fluorophenyl)-3-fluorobenzoic acid
CID 53226890
3,5-dichlorobenzoic acid;hydrochloride
CID 70357109
3-fluoro-5-(2-methoxyphenyl)-4-methylbenzoic acid
CID 176508630
3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid
CID 16775741
3-chloro-5-(2,4-dichlorophenyl)benzoic acid
CID 53227684
5-(3-carboxy-5-chlorophenyl)benzene-1,3-dicarboxylic acid
CID 53228361
3-chloro-4-(3,5-dichlorophenyl)benzoic acid
CID 114879100
3-chloro-5-(5-fluoro-2-methoxyphenyl)benzoic acid
CID 53226601

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-5-fluoro-4-methylbenzoic acid?
The IUPAC name of 3-(3,5-dichlorophenyl)-5-fluoro-4-methylbenzoic acid (CID 176508654) is 3-(3,5-dichlorophenyl)-5-fluoro-4-methylbenzoic acid.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-5-fluoro-4-methylbenzoic acid?
The canonical SMILES for 3-(3,5-dichlorophenyl)-5-fluoro-4-methylbenzoic acid is Cc1c(F)cc(C(=O)O)cc1-c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-5-fluoro-4-methylbenzoic acid?
The InChIKey is WFSKNEMPLVEFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2FO2/c1-7-12(4-9(14(18)19)5-13(7)17)8-2-10(15)6-11(16)3-8/h2-6H,1H3,(H,18,19).
What are the key properties of 3-(3,5-dichlorophenyl)-5-fluoro-4-methylbenzoic acid?
3-(3,5-dichlorophenyl)-5-fluoro-4-methylbenzoic acid has a molecular weight of 299.13 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-5-fluoro-4-methylbenzoic acid is sourced from PubChem (CID 176508654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).