(4-chlorophenyl)methyl 2-chloro-2,2-difluoroacetate

C9H6Cl2F2O2 — CID 10354991

IUPAC(4-chlorophenyl)methyl 2-chloro-2,2-difluoroacetate
SMILESO=C(OCc1ccc(Cl)cc1)C(F)(F)Cl
InChIInChI=1S/C9H6Cl2F2O2/c10-7-3-1-6(2-4-7)5-15-8(14)9(11,12)13/h1-4H,5H2
InChIKeyPGTSDCWZKHKSFW-UHFFFAOYSA-N
MW255.05 g/mol
LogP3.21
Rot. Bonds3

About (4-chlorophenyl)methyl 2-chloro-2,2-difluoroacetate

(4-chlorophenyl)methyl 2-chloro-2,2-difluoroacetate (PubChem CID 10354991) has the molecular formula C9H6Cl2F2O2 and a molecular weight of 255.05 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 2-chloro-2,2-difluoroacetate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 2-chloro-2,2-difluoroacetate
PubChem CID10354991
Molecular FormulaC9H6Cl2F2O2
Molecular Weight255.05 g/mol
Exact Mass253.97
IUPAC Name(4-chlorophenyl)methyl 2-chloro-2,2-difluoroacetate
SMILESO=C(OCc1ccc(Cl)cc1)C(F)(F)Cl
InChIInChI=1S/C9H6Cl2F2O2/c10-7-3-1-6(2-4-7)5-15-8(14)9(11,12)13/h1-4H,5H2
InChIKeyPGTSDCWZKHKSFW-UHFFFAOYSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.05
LogP ≤ 53.21
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

1-O-[(4-chlorophenyl)methyl] 3-O-ethyl 2,2-diethylpropanedioate
CID 91712632
(4-chlorophenyl)methyl 4-(trifluoromethyl)benzoate
CID 599354
bis[(4-chlorophenyl)methyl] but-2-enedioate
CID 54391638
(4-chlorophenyl)methyl 2-amino-2-phenylpropanoate
CID 65127341
2-[(4-chlorophenyl)methoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 13384299
(4-chlorophenyl)methyl 2-(trifluoromethyl)oxirane-2-carboxylate
CID 91327408
(4-chlorophenyl)methyl (2S)-2-aminopropanoate
CID 54528186
(4-chlorophenyl)methyl N,N-dimethylcarbamate
CID 12963457
(4-chlorophenyl)methyl 2-aminopentanoate
CID 65126938
2-(4-chlorophenyl)ethyl 2,2,3,3,3-pentafluoropropanoate
CID 91715952
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
(4-chlorophenyl)methyl 2-(4-aminophenyl)acetate
CID 61323404

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 2-chloro-2,2-difluoroacetate?
The IUPAC name of (4-chlorophenyl)methyl 2-chloro-2,2-difluoroacetate (CID 10354991) is (4-chlorophenyl)methyl 2-chloro-2,2-difluoroacetate.
What is the SMILES notation for (4-chlorophenyl)methyl 2-chloro-2,2-difluoroacetate?
The canonical SMILES for (4-chlorophenyl)methyl 2-chloro-2,2-difluoroacetate is O=C(OCc1ccc(Cl)cc1)C(F)(F)Cl.
What is the InChIKey of (4-chlorophenyl)methyl 2-chloro-2,2-difluoroacetate?
The InChIKey is PGTSDCWZKHKSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2F2O2/c10-7-3-1-6(2-4-7)5-15-8(14)9(11,12)13/h1-4H,5H2.
What are the key properties of (4-chlorophenyl)methyl 2-chloro-2,2-difluoroacetate?
(4-chlorophenyl)methyl 2-chloro-2,2-difluoroacetate has a molecular weight of 255.05 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 2-chloro-2,2-difluoroacetate is sourced from PubChem (CID 10354991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).