methyl 4-[(4-chloro-3-fluorophenoxy)methyl]-2-fluorobenzoate

C15H11ClF2O3 — CID 106698483

IUPACmethyl 4-[(4-chloro-3-fluorophenoxy)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(COc2ccc(Cl)c(F)c2)cc1F
InChIInChI=1S/C15H11ClF2O3/c1-20-15(19)11-4-2-9(6-13(11)17)8-21-10-3-5-12(16)14(18)7-10/h2-7H,8H2,1H3
InChIKeyBFJYNXBYIBKDHN-UHFFFAOYSA-N
MW312.70 g/mol
LogP3.98
Rot. Bonds4

About methyl 4-[(4-chloro-3-fluorophenoxy)methyl]-2-fluorobenzoate

methyl 4-[(4-chloro-3-fluorophenoxy)methyl]-2-fluorobenzoate (PubChem CID 106698483) has the molecular formula C15H11ClF2O3 and a molecular weight of 312.70 g/mol. Its IUPAC name is methyl 4-[(4-chloro-3-fluorophenoxy)methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(4-chloro-3-fluorophenoxy)methyl]-2-fluorobenzoate
PubChem CID106698483
Molecular FormulaC15H11ClF2O3
Molecular Weight312.70 g/mol
Exact Mass312.04
IUPAC Namemethyl 4-[(4-chloro-3-fluorophenoxy)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(COc2ccc(Cl)c(F)c2)cc1F
InChIInChI=1S/C15H11ClF2O3/c1-20-15(19)11-4-2-9(6-13(11)17)8-21-10-3-5-12(16)14(18)7-10/h2-7H,8H2,1H3
InChIKeyBFJYNXBYIBKDHN-UHFFFAOYSA-N
XLogP3.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.70
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(3-bromo-5-fluorophenoxy)methyl]-2-fluorobenzoate
CID 106698474
methyl 2-fluoro-4-[(2-fluorophenoxy)methyl]benzoate
CID 103749344
5-[(4-chloro-3-fluorophenyl)methoxy]-2-(propanoylamino)benzoic acid
CID 24994059
methyl 2-acetyl-5-[(4-chlorophenyl)methoxy]benzoate
CID 91864100
4-[4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]butan-2-one
CID 107881269
methyl 4-[(2,4-difluorophenoxy)methyl]-2-fluorobenzoate
CID 103749651
methyl 4-(2-aminoethoxy)-2-fluorobenzoate;hydrochloride
CID 69211241
1-[4-[(4-chloro-3-fluorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 82727211
methyl 4-amino-3-[(4-chloro-3-fluorophenyl)methoxy]benzoate
CID 107882843
methyl 4-[(3,4-dichloroanilino)methyl]-2-fluorobenzoate
CID 106699545
1-chloro-4-[(3-ethylphenoxy)methyl]-2-fluorobenzene
CID 107888345
2-bromo-4-[(4-chloro-3-fluorophenoxy)methyl]-1-methoxybenzene
CID 82716215

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chloro-3-fluorophenoxy)methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(4-chloro-3-fluorophenoxy)methyl]-2-fluorobenzoate (CID 106698483) is methyl 4-[(4-chloro-3-fluorophenoxy)methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(4-chloro-3-fluorophenoxy)methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(4-chloro-3-fluorophenoxy)methyl]-2-fluorobenzoate is COC(=O)c1ccc(COc2ccc(Cl)c(F)c2)cc1F.
What is the InChIKey of methyl 4-[(4-chloro-3-fluorophenoxy)methyl]-2-fluorobenzoate?
The InChIKey is BFJYNXBYIBKDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2O3/c1-20-15(19)11-4-2-9(6-13(11)17)8-21-10-3-5-12(16)14(18)7-10/h2-7H,8H2,1H3.
What are the key properties of methyl 4-[(4-chloro-3-fluorophenoxy)methyl]-2-fluorobenzoate?
methyl 4-[(4-chloro-3-fluorophenoxy)methyl]-2-fluorobenzoate has a molecular weight of 312.70 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chloro-3-fluorophenoxy)methyl]-2-fluorobenzoate is sourced from PubChem (CID 106698483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).