benzyl 2-chloro-2,2-difluoroacetate

C9H7ClF2O2 — CID 10376192

IUPACbenzyl 2-chloro-2,2-difluoroacetate
SMILESO=C(OCc1ccccc1)C(F)(F)Cl
InChIInChI=1S/C9H7ClF2O2/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyFMBDRDJDLSYKAV-UHFFFAOYSA-N
MW220.60 g/mol
LogP2.56
Rot. Bonds3

About benzyl 2-chloro-2,2-difluoroacetate

benzyl 2-chloro-2,2-difluoroacetate (PubChem CID 10376192) has the molecular formula C9H7ClF2O2 and a molecular weight of 220.60 g/mol. Its IUPAC name is benzyl 2-chloro-2,2-difluoroacetate.

Molecular Properties

Compound Namebenzyl 2-chloro-2,2-difluoroacetate
PubChem CID10376192
Molecular FormulaC9H7ClF2O2
Molecular Weight220.60 g/mol
Exact Mass220.01
IUPAC Namebenzyl 2-chloro-2,2-difluoroacetate
SMILESO=C(OCc1ccccc1)C(F)(F)Cl
InChIInChI=1S/C9H7ClF2O2/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyFMBDRDJDLSYKAV-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.60
LogP ≤ 52.56
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

Benzyl acetate
CID 8785
Benzyl butyrate
CID 7650
Benzyl isobutyrate
CID 7646
Benzyl propionate
CID 31219
Benzyl chloroformate
CID 10387
Rosacetol
CID 7007
Acetic acid, 2-chloro-, phenylmethyl ester
CID 8786
Benzyl acrylate
CID 75617
2-Butenoic acid, 3-methyl-, phenylmethyl ester
CID 162264
2-Benzyloxyethyl chloroformate
CID 4563900
Benzyl propiolate
CID 543064
Benzyl 2-bromo-2,2-difluoroacetate
CID 10378165

Frequently Asked Questions

What is the IUPAC name of benzyl 2-chloro-2,2-difluoroacetate?
The IUPAC name of benzyl 2-chloro-2,2-difluoroacetate (CID 10376192) is benzyl 2-chloro-2,2-difluoroacetate.
What is the SMILES notation for benzyl 2-chloro-2,2-difluoroacetate?
The canonical SMILES for benzyl 2-chloro-2,2-difluoroacetate is O=C(OCc1ccccc1)C(F)(F)Cl.
What is the InChIKey of benzyl 2-chloro-2,2-difluoroacetate?
The InChIKey is FMBDRDJDLSYKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2O2/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of benzyl 2-chloro-2,2-difluoroacetate?
benzyl 2-chloro-2,2-difluoroacetate has a molecular weight of 220.60 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-chloro-2,2-difluoroacetate is sourced from PubChem (CID 10376192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).