methyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate

C11H12ClFO2 — CID 83194568

IUPACmethyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate
SMILESCOC(=O)C(Cl)Cc1ccc(C)c(F)c1
InChIInChI=1S/C11H12ClFO2/c1-7-3-4-8(6-10(7)13)5-9(12)11(14)15-2/h3-4,6,9H,5H2,1-2H3
InChIKeyBQEFIDQVMQZZOS-UHFFFAOYSA-N
MW230.67 g/mol
LogP2.46
Rot. Bonds3

About methyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate

methyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate (PubChem CID 83194568) has the molecular formula C11H12ClFO2 and a molecular weight of 230.67 g/mol. Its IUPAC name is methyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate
PubChem CID83194568
Molecular FormulaC11H12ClFO2
Molecular Weight230.67 g/mol
Exact Mass230.05
IUPAC Namemethyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate
SMILESCOC(=O)C(Cl)Cc1ccc(C)c(F)c1
InChIInChI=1S/C11H12ClFO2/c1-7-3-4-8(6-10(7)13)5-9(12)11(14)15-2/h3-4,6,9H,5H2,1-2H3
InChIKeyBQEFIDQVMQZZOS-UHFFFAOYSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.67
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate
CID 54763159
methyl 2-[(3-fluoro-4-methylphenyl)methylamino]propanoate
CID 63646729
methyl 4-amino-5-(3-fluoro-4-methylphenyl)pentanoate
CID 63644528
ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate
CID 70640795
methyl 2-chloro-3-(4-ethylphenyl)propanoate
CID 79021615
methyl 3-(4-bromo-3-chlorophenyl)-2-chloropropanoate
CID 107618014
methyl 3-(4-bromophenyl)-2-chloropropanoate
CID 79021438
methyl 2-chloro-3-(4-propylphenyl)propanoate
CID 83194984
methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-fluoro-3-methylphenyl)propanoate
CID 69419081
azane;methyl (2R)-2-chloro-3-phenylpropanoate
CID 135340026
methyl (2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 67966222
methyl (2R)-2-[(2-chloroacetyl)amino]-3-(3,4-difluorophenyl)propanoate
CID 69417562

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate?
The IUPAC name of methyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate (CID 83194568) is methyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate.
What is the SMILES notation for methyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate?
The canonical SMILES for methyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate is COC(=O)C(Cl)Cc1ccc(C)c(F)c1.
What is the InChIKey of methyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate?
The InChIKey is BQEFIDQVMQZZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO2/c1-7-3-4-8(6-10(7)13)5-9(12)11(14)15-2/h3-4,6,9H,5H2,1-2H3.
What are the key properties of methyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate?
methyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate has a molecular weight of 230.67 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate is sourced from PubChem (CID 83194568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).