3-[(3-chloro-2-fluorophenoxy)methyl]benzoic acid

C14H10ClFO3 — CID 116688442

IUPAC3-[(3-chloro-2-fluorophenoxy)methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2cccc(Cl)c2F)c1
InChIInChI=1S/C14H10ClFO3/c15-11-5-2-6-12(13(11)16)19-8-9-3-1-4-10(7-9)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyJEMMIJGUNKOVQG-UHFFFAOYSA-N
MW280.68 g/mol
LogP3.76
Rot. Bonds4

About 3-[(3-chloro-2-fluorophenoxy)methyl]benzoic acid

3-[(3-chloro-2-fluorophenoxy)methyl]benzoic acid (PubChem CID 116688442) has the molecular formula C14H10ClFO3 and a molecular weight of 280.68 g/mol. Its IUPAC name is 3-[(3-chloro-2-fluorophenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-chloro-2-fluorophenoxy)methyl]benzoic acid
PubChem CID116688442
Molecular FormulaC14H10ClFO3
Molecular Weight280.68 g/mol
Exact Mass280.03
IUPAC Name3-[(3-chloro-2-fluorophenoxy)methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2cccc(Cl)c2F)c1
InChIInChI=1S/C14H10ClFO3/c15-11-5-2-6-12(13(11)16)19-8-9-3-1-4-10(7-9)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyJEMMIJGUNKOVQG-UHFFFAOYSA-N
XLogP3.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.68
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-Methoxyphenoxy)methyl]benzoic acid
CID 3238641
3-(phenoxymethyl)benzoic Acid
CID 3729884
3-[(4-Chlorophenoxy)methyl]benzoic acid
CID 584777
3-[(2-Chlorophenoxy)methyl]benzoic acid
CID 584778
3-[(3-Chlorophenyl)methoxy]benzoic acid
CID 8707035
3-((4-Chlorophenyl)methoxy)benzoic acid
CID 918455
4-(4-Chlorophenoxymethyl)benzoic acid
CID 2063265
3-{[2-Chloro-4-(hydroxymethyl)phenoxy]methyl}benzoic acid
CID 893460
3-(2-(2-(Benzyloxy)-5-chlorophenyl)cyclopent-1-enyl)benzoic acid
CID 9844175
3-[2-[2-[(4-Chloro-2-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
CID 10216528
Methyl 4-[(3-chlorophenyl)methoxy]-3-methylbenzoate
CID 44570903
4-[(2-Chlorophenoxy)methyl]benzoic acid
CID 661071

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-fluorophenoxy)methyl]benzoic acid?
The IUPAC name of 3-[(3-chloro-2-fluorophenoxy)methyl]benzoic acid (CID 116688442) is 3-[(3-chloro-2-fluorophenoxy)methyl]benzoic acid.
What is the SMILES notation for 3-[(3-chloro-2-fluorophenoxy)methyl]benzoic acid?
The canonical SMILES for 3-[(3-chloro-2-fluorophenoxy)methyl]benzoic acid is O=C(O)c1cccc(COc2cccc(Cl)c2F)c1.
What is the InChIKey of 3-[(3-chloro-2-fluorophenoxy)methyl]benzoic acid?
The InChIKey is JEMMIJGUNKOVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFO3/c15-11-5-2-6-12(13(11)16)19-8-9-3-1-4-10(7-9)14(17)18/h1-7H,8H2,(H,17,18).
What are the key properties of 3-[(3-chloro-2-fluorophenoxy)methyl]benzoic acid?
3-[(3-chloro-2-fluorophenoxy)methyl]benzoic acid has a molecular weight of 280.68 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-fluorophenoxy)methyl]benzoic acid is sourced from PubChem (CID 116688442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).