propan-2-yl 2-chloro-2,2-difluoroacetate

C5H7ClF2O2 — CID 14008863

IUPACpropan-2-yl 2-chloro-2,2-difluoroacetate
SMILESCC(C)OC(=O)C(F)(F)Cl
InChIInChI=1S/C5H7ClF2O2/c1-3(2)10-4(9)5(6,7)8/h3H,1-2H3
InChIKeyWGERDDCMSZFJRZ-UHFFFAOYSA-N
MW172.56 g/mol
LogP1.77
Rot. Bonds2

About propan-2-yl 2-chloro-2,2-difluoroacetate

propan-2-yl 2-chloro-2,2-difluoroacetate (PubChem CID 14008863) has the molecular formula C5H7ClF2O2 and a molecular weight of 172.56 g/mol. Its IUPAC name is propan-2-yl 2-chloro-2,2-difluoroacetate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-2,2-difluoroacetate
PubChem CID14008863
Molecular FormulaC5H7ClF2O2
Molecular Weight172.56 g/mol
Exact Mass172.01
IUPAC Namepropan-2-yl 2-chloro-2,2-difluoroacetate
SMILESCC(C)OC(=O)C(F)(F)Cl
InChIInChI=1S/C5H7ClF2O2/c1-3(2)10-4(9)5(6,7)8/h3H,1-2H3
InChIKeyWGERDDCMSZFJRZ-UHFFFAOYSA-N
XLogP1.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.56
LogP ≤ 51.77
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

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dipropan-2-yl 2,2-difluorobutanedioate
CID 146671744
propan-2-yl 2-acetyl-3-methyl-2-propan-2-ylbutanoate
CID 175223520
dipropan-2-yl 2,3-dimethoxy-2,3-dimethylbutanedioate
CID 139989252
propan-2-yl 3,3,3-trifluoro-2-methylpropanoate
CID 13183702
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CID 7917

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-2,2-difluoroacetate?
The IUPAC name of propan-2-yl 2-chloro-2,2-difluoroacetate (CID 14008863) is propan-2-yl 2-chloro-2,2-difluoroacetate.
What is the SMILES notation for propan-2-yl 2-chloro-2,2-difluoroacetate?
The canonical SMILES for propan-2-yl 2-chloro-2,2-difluoroacetate is CC(C)OC(=O)C(F)(F)Cl.
What is the InChIKey of propan-2-yl 2-chloro-2,2-difluoroacetate?
The InChIKey is WGERDDCMSZFJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClF2O2/c1-3(2)10-4(9)5(6,7)8/h3H,1-2H3.
What are the key properties of propan-2-yl 2-chloro-2,2-difluoroacetate?
propan-2-yl 2-chloro-2,2-difluoroacetate has a molecular weight of 172.56 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-2,2-difluoroacetate is sourced from PubChem (CID 14008863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).