benzyl 3-(2-chloro-6-fluorophenyl)propanoate

C16H14ClFO2 — CID 174262694

IUPACbenzyl 3-(2-chloro-6-fluorophenyl)propanoate
SMILESO=C(CCc1c(F)cccc1Cl)OCc1ccccc1
InChIInChI=1S/C16H14ClFO2/c17-14-7-4-8-15(18)13(14)9-10-16(19)20-11-12-5-2-1-3-6-12/h1-8H,9-11H2
InChIKeyUBPILNHARJVCAW-UHFFFAOYSA-N
MW292.74 g/mol
LogP4.16
Rot. Bonds5

About benzyl 3-(2-chloro-6-fluorophenyl)propanoate

benzyl 3-(2-chloro-6-fluorophenyl)propanoate (PubChem CID 174262694) has the molecular formula C16H14ClFO2 and a molecular weight of 292.74 g/mol. Its IUPAC name is benzyl 3-(2-chloro-6-fluorophenyl)propanoate.

Molecular Properties

Compound Namebenzyl 3-(2-chloro-6-fluorophenyl)propanoate
PubChem CID174262694
Molecular FormulaC16H14ClFO2
Molecular Weight292.74 g/mol
Exact Mass292.07
IUPAC Namebenzyl 3-(2-chloro-6-fluorophenyl)propanoate
SMILESO=C(CCc1c(F)cccc1Cl)OCc1ccccc1
InChIInChI=1S/C16H14ClFO2/c17-14-7-4-8-15(18)13(14)9-10-16(19)20-11-12-5-2-1-3-6-12/h1-8H,9-11H2
InChIKeyUBPILNHARJVCAW-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 2-chlorobenzoate
CID 81783
Benzoic acid, 3-chloro-2-fluoro-, ethyl ester
CID 24820418
Propyl 2-chlorobenzoate
CID 222326
Methyl 2-chloro-6-fluorobenzoate
CID 593924
Benzyl 2-chlorobenzoate
CID 222393
2-Chlorobenzoic anhydride
CID 587573
Benzoic acid, 2-chloro-4-fluoro-, ethyl ester
CID 2782780
Ethyl 4-chloro-2-fluorobenzoate
CID 2782781
Benzoic acid, 3-chloro-4-fluoro-, ethyl ester
CID 17733353
Benzoic acid, 2-chloro-5-fluoro-, ethyl ester
CID 21525434
Benzoic acid, 4-chloro-3-fluoro-, ethyl ester
CID 25067389
Benzoic acid, 5-chloro-2-fluoro-, ethyl ester
CID 43416813

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-chloro-6-fluorophenyl)propanoate?
The IUPAC name of benzyl 3-(2-chloro-6-fluorophenyl)propanoate (CID 174262694) is benzyl 3-(2-chloro-6-fluorophenyl)propanoate.
What is the SMILES notation for benzyl 3-(2-chloro-6-fluorophenyl)propanoate?
The canonical SMILES for benzyl 3-(2-chloro-6-fluorophenyl)propanoate is O=C(CCc1c(F)cccc1Cl)OCc1ccccc1.
What is the InChIKey of benzyl 3-(2-chloro-6-fluorophenyl)propanoate?
The InChIKey is UBPILNHARJVCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFO2/c17-14-7-4-8-15(18)13(14)9-10-16(19)20-11-12-5-2-1-3-6-12/h1-8H,9-11H2.
What are the key properties of benzyl 3-(2-chloro-6-fluorophenyl)propanoate?
benzyl 3-(2-chloro-6-fluorophenyl)propanoate has a molecular weight of 292.74 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-chloro-6-fluorophenyl)propanoate is sourced from PubChem (CID 174262694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).