methyl 5-(chloromethyl)-2-fluoro-3-methylbenzoate

C10H10ClFO2 — CID 171020674

IUPACmethyl 5-(chloromethyl)-2-fluoro-3-methylbenzoate
SMILESCOC(=O)c1cc(CCl)cc(C)c1F
InChIInChI=1S/C10H10ClFO2/c1-6-3-7(5-11)4-8(9(6)12)10(13)14-2/h3-4H,5H2,1-2H3
InChIKeyHRMOEFNATYIZAL-UHFFFAOYSA-N
MW216.64 g/mol
LogP2.66
Rot. Bonds2

About methyl 5-(chloromethyl)-2-fluoro-3-methylbenzoate

methyl 5-(chloromethyl)-2-fluoro-3-methylbenzoate (PubChem CID 171020674) has the molecular formula C10H10ClFO2 and a molecular weight of 216.64 g/mol. Its IUPAC name is methyl 5-(chloromethyl)-2-fluoro-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-(chloromethyl)-2-fluoro-3-methylbenzoate
PubChem CID171020674
Molecular FormulaC10H10ClFO2
Molecular Weight216.64 g/mol
Exact Mass216.04
IUPAC Namemethyl 5-(chloromethyl)-2-fluoro-3-methylbenzoate
SMILESCOC(=O)c1cc(CCl)cc(C)c1F
InChIInChI=1S/C10H10ClFO2/c1-6-3-7(5-11)4-8(9(6)12)10(13)14-2/h3-4H,5H2,1-2H3
InChIKeyHRMOEFNATYIZAL-UHFFFAOYSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.64
LogP ≤ 52.66
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 5-(bromomethyl)-2-fluoro-3-methylbenzoate
CID 164606411
methyl 5-ethoxy-2-fluoro-3-methylbenzoate
CID 164891519
methyl 2-(chloromethyl)-4-fluoro-5-methylbenzoate
CID 171020390
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
methyl 3-bromo-5-(chloromethyl)-2-(difluoromethoxy)benzoate
CID 171024106
methyl 5-(bromomethyl)-2-chloro-3-methylbenzoate
CID 154726961
methyl 2,5-bis(chloromethyl)-1-benzofuran-7-carboxylate
CID 11701778
methyl 5-(chloromethyl)-2-cyano-3-ethylbenzoate
CID 131319566
3-(3,4-difluoro-5-methoxycarbonylphenyl)propanoic acid
CID 117361881
methyl 3-chloro-2,5-difluorobenzoate
CID 79018120
methyl 2-[3-(chloromethyl)-5-(2-methoxycarbonylphenyl)phenyl]benzoate
CID 122364093
methyl 5-(2-aminooxyethyl)-2,3-difluorobenzoate
CID 117333559

Frequently Asked Questions

What is the IUPAC name of methyl 5-(chloromethyl)-2-fluoro-3-methylbenzoate?
The IUPAC name of methyl 5-(chloromethyl)-2-fluoro-3-methylbenzoate (CID 171020674) is methyl 5-(chloromethyl)-2-fluoro-3-methylbenzoate.
What is the SMILES notation for methyl 5-(chloromethyl)-2-fluoro-3-methylbenzoate?
The canonical SMILES for methyl 5-(chloromethyl)-2-fluoro-3-methylbenzoate is COC(=O)c1cc(CCl)cc(C)c1F.
What is the InChIKey of methyl 5-(chloromethyl)-2-fluoro-3-methylbenzoate?
The InChIKey is HRMOEFNATYIZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFO2/c1-6-3-7(5-11)4-8(9(6)12)10(13)14-2/h3-4H,5H2,1-2H3.
What are the key properties of methyl 5-(chloromethyl)-2-fluoro-3-methylbenzoate?
methyl 5-(chloromethyl)-2-fluoro-3-methylbenzoate has a molecular weight of 216.64 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(chloromethyl)-2-fluoro-3-methylbenzoate is sourced from PubChem (CID 171020674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).