methyl 2-chloro-2-[4-(difluoromethyl)phenyl]acetate

C10H9ClF2O2 — CID 115525358

IUPACmethyl 2-chloro-2-[4-(difluoromethyl)phenyl]acetate
SMILESCOC(=O)C(Cl)c1ccc(C(F)F)cc1
InChIInChI=1S/C10H9ClF2O2/c1-15-10(14)8(11)6-2-4-7(5-3-6)9(12)13/h2-5,8-9H,1H3
InChIKeyYRNLUFDNNYECFT-UHFFFAOYSA-N
MW234.63 g/mol
LogP3.08
Rot. Bonds3

About methyl 2-chloro-2-[4-(difluoromethyl)phenyl]acetate

methyl 2-chloro-2-[4-(difluoromethyl)phenyl]acetate (PubChem CID 115525358) has the molecular formula C10H9ClF2O2 and a molecular weight of 234.63 g/mol. Its IUPAC name is methyl 2-chloro-2-[4-(difluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-chloro-2-[4-(difluoromethyl)phenyl]acetate
PubChem CID115525358
Molecular FormulaC10H9ClF2O2
Molecular Weight234.63 g/mol
Exact Mass234.03
IUPAC Namemethyl 2-chloro-2-[4-(difluoromethyl)phenyl]acetate
SMILESCOC(=O)C(Cl)c1ccc(C(F)F)cc1
InChIInChI=1S/C10H9ClF2O2/c1-15-10(14)8(11)6-2-4-7(5-3-6)9(12)13/h2-5,8-9H,1H3
InChIKeyYRNLUFDNNYECFT-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.63
LogP ≤ 53.08
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 3-chloro-3-[4-(difluoromethyl)phenyl]-2-oxopropanoate
CID 115525605
methyl 2-chloro-2-(4-phenylphenyl)acetate
CID 55048098
methyl 2-[4-(difluoromethyl)phenyl]-3-hydroxypropanoate
CID 168947878
methyl 2-chloro-2-(3,4-dimethylphenyl)acetate
CID 62224922
methyl 2-chloro-2-[4-(2-oxopropoxy)phenyl]acetate
CID 174270633
methyl (2R)-2-chloro-2-(3,5-dimethoxyphenyl)acetate
CID 94376627
2-chloro-N-cyclopropyl-2-[4-(difluoromethyl)phenyl]acetamide
CID 115525365
methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate
CID 79018359
methyl 2-chloro-2-(3-iodophenyl)acetate
CID 126977832
2-[4-(difluoromethyl)phenyl]-2-methoxyacetic acid
CID 116769538
methyl 2-[4-(difluoromethyl)phenyl]-2-[2-(dimethylamino)ethylamino]acetate
CID 115524534
methyl 2-[[4-(difluoromethyl)phenyl]methylamino]-3-methylpentanoate
CID 115523737

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-2-[4-(difluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-chloro-2-[4-(difluoromethyl)phenyl]acetate (CID 115525358) is methyl 2-chloro-2-[4-(difluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-chloro-2-[4-(difluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-chloro-2-[4-(difluoromethyl)phenyl]acetate is COC(=O)C(Cl)c1ccc(C(F)F)cc1.
What is the InChIKey of methyl 2-chloro-2-[4-(difluoromethyl)phenyl]acetate?
The InChIKey is YRNLUFDNNYECFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2O2/c1-15-10(14)8(11)6-2-4-7(5-3-6)9(12)13/h2-5,8-9H,1H3.
What are the key properties of methyl 2-chloro-2-[4-(difluoromethyl)phenyl]acetate?
methyl 2-chloro-2-[4-(difluoromethyl)phenyl]acetate has a molecular weight of 234.63 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-2-[4-(difluoromethyl)phenyl]acetate is sourced from PubChem (CID 115525358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).