4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzoic acid

C14H9ClF2O3 — CID 63879027

IUPAC4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(COc2ccc(F)c(Cl)c2)c(F)c1
InChIInChI=1S/C14H9ClF2O3/c15-11-6-10(3-4-12(11)16)20-7-9-2-1-8(14(18)19)5-13(9)17/h1-6H,7H2,(H,18,19)
InChIKeyCIBRWZKMDNBMQG-UHFFFAOYSA-N
MW298.67 g/mol
LogP3.90
Rot. Bonds4

About 4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzoic acid

4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzoic acid (PubChem CID 63879027) has the molecular formula C14H9ClF2O3 and a molecular weight of 298.67 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzoic acid
PubChem CID63879027
Molecular FormulaC14H9ClF2O3
Molecular Weight298.67 g/mol
Exact Mass298.02
IUPAC Name4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(COc2ccc(F)c(Cl)c2)c(F)c1
InChIInChI=1S/C14H9ClF2O3/c15-11-6-10(3-4-12(11)16)20-7-9-2-1-8(14(18)19)5-13(9)17/h1-6H,7H2,(H,18,19)
InChIKeyCIBRWZKMDNBMQG-UHFFFAOYSA-N
XLogP3.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.67
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-chloro-3-ethylphenoxy)methyl]-3-fluorobenzoic acid
CID 63530976
4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 63879167
3-chloro-4-[(4-chloro-3-fluorophenoxy)methyl]benzoic acid
CID 102670243
3-fluoro-4-[(4-methylphenoxy)methyl]benzoic acid
CID 63073092
3-chloro-4-[(4-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 114847654
4-[(4-amino-3-chlorophenoxy)methyl]-3-fluorobenzamide
CID 62111611
4-[(5-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 103046268
2-chloro-5-[(2,4-difluorophenyl)methoxy]benzoic acid
CID 90329310
3,5-dichloro-4-[[2-chloro-5-[(4-chloro-2-fluorophenyl)methoxy]benzoyl]amino]benzoic acid
CID 78319503
5-[(4-bromo-2-fluorophenyl)methoxy]-2-chlorobenzoic acid
CID 106500714
3-fluoro-4-[(3-nitrophenoxy)methyl]benzoic acid
CID 63073802
3-chloro-4-[(4-chloro-3-methylphenoxy)methyl]benzoic acid
CID 102670100

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzoic acid (CID 63879027) is 4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzoic acid is O=C(O)c1ccc(COc2ccc(F)c(Cl)c2)c(F)c1.
What is the InChIKey of 4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzoic acid?
The InChIKey is CIBRWZKMDNBMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF2O3/c15-11-6-10(3-4-12(11)16)20-7-9-2-1-8(14(18)19)5-13(9)17/h1-6H,7H2,(H,18,19).
What are the key properties of 4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzoic acid?
4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzoic acid has a molecular weight of 298.67 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorophenoxy)methyl]-3-fluorobenzoic acid is sourced from PubChem (CID 63879027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).