4-(3-bromo-4-cyano-2-fluorophenoxy)-2-methylbenzoic acid

C15H9BrFNO3 — CID 107672641

IUPAC4-(3-bromo-4-cyano-2-fluorophenoxy)-2-methylbenzoic acid
SMILESCc1cc(Oc2ccc(C#N)c(Br)c2F)ccc1C(=O)O
InChIInChI=1S/C15H9BrFNO3/c1-8-6-10(3-4-11(8)15(19)20)21-12-5-2-9(7-18)13(16)14(12)17/h2-6H,1H3,(H,19,20)
InChIKeyIPRJNEBLRCSMIU-UHFFFAOYSA-N
MW350.14 g/mol
LogP4.26
Rot. Bonds3

About 4-(3-bromo-4-cyano-2-fluorophenoxy)-2-methylbenzoic acid

4-(3-bromo-4-cyano-2-fluorophenoxy)-2-methylbenzoic acid (PubChem CID 107672641) has the molecular formula C15H9BrFNO3 and a molecular weight of 350.14 g/mol. Its IUPAC name is 4-(3-bromo-4-cyano-2-fluorophenoxy)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(3-bromo-4-cyano-2-fluorophenoxy)-2-methylbenzoic acid
PubChem CID107672641
Molecular FormulaC15H9BrFNO3
Molecular Weight350.14 g/mol
Exact Mass348.97
IUPAC Name4-(3-bromo-4-cyano-2-fluorophenoxy)-2-methylbenzoic acid
SMILESCc1cc(Oc2ccc(C#N)c(Br)c2F)ccc1C(=O)O
InChIInChI=1S/C15H9BrFNO3/c1-8-6-10(3-4-11(8)15(19)20)21-12-5-2-9(7-18)13(16)14(12)17/h2-6H,1H3,(H,19,20)
InChIKeyIPRJNEBLRCSMIU-UHFFFAOYSA-N
XLogP4.26
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.14
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromo-2-fluorophenoxy)-2-methylbenzoic acid
CID 62136646
4-(4-cyano-2-methoxyphenoxy)-2-methylbenzoic acid
CID 62134443
4-(5-bromo-2-cyanophenoxy)-2-fluorobenzoic acid
CID 107677496
2,4-bis(3,4-dicyanophenoxy)benzoic acid
CID 163338949
2-bromo-3-fluoro-4-(4-nitrophenoxy)benzonitrile
CID 107534343
2-bromo-4-(3-tert-butylphenoxy)-3-fluorobenzonitrile
CID 107534322
2-bromo-3-fluoro-4-(4-methoxyphenoxy)benzoic acid
CID 107540642
4-(2-bromo-4-chlorophenoxy)-2-methylbenzoic acid
CID 63534811
4-(2-cyano-3-methylsulfanylphenoxy)-2-methylbenzoic acid
CID 107672549
2-bromo-4-(2,3-dimethylphenoxy)-3-fluorobenzonitrile
CID 107534253
2-methyl-4-(2-methylphenoxy)benzoic acid
CID 62135465
2-bromo-3-fluoro-4-[3-(hydroxymethyl)phenoxy]benzoic acid
CID 107540727

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-cyano-2-fluorophenoxy)-2-methylbenzoic acid?
The IUPAC name of 4-(3-bromo-4-cyano-2-fluorophenoxy)-2-methylbenzoic acid (CID 107672641) is 4-(3-bromo-4-cyano-2-fluorophenoxy)-2-methylbenzoic acid.
What is the SMILES notation for 4-(3-bromo-4-cyano-2-fluorophenoxy)-2-methylbenzoic acid?
The canonical SMILES for 4-(3-bromo-4-cyano-2-fluorophenoxy)-2-methylbenzoic acid is Cc1cc(Oc2ccc(C#N)c(Br)c2F)ccc1C(=O)O.
What is the InChIKey of 4-(3-bromo-4-cyano-2-fluorophenoxy)-2-methylbenzoic acid?
The InChIKey is IPRJNEBLRCSMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrFNO3/c1-8-6-10(3-4-11(8)15(19)20)21-12-5-2-9(7-18)13(16)14(12)17/h2-6H,1H3,(H,19,20).
What are the key properties of 4-(3-bromo-4-cyano-2-fluorophenoxy)-2-methylbenzoic acid?
4-(3-bromo-4-cyano-2-fluorophenoxy)-2-methylbenzoic acid has a molecular weight of 350.14 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-cyano-2-fluorophenoxy)-2-methylbenzoic acid is sourced from PubChem (CID 107672641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).