1-chloropropan-2-yl 2-fluoroacetate

C5H8ClFO2 — CID 55303373

IUPAC1-chloropropan-2-yl 2-fluoroacetate
SMILESCC(CCl)OC(=O)CF
InChIInChI=1S/C5H8ClFO2/c1-4(2-6)9-5(8)3-7/h4H,2-3H2,1H3
InChIKeyPDTNTXNFEQUAEO-UHFFFAOYSA-N
MW154.57 g/mol
LogP1.13
Rot. Bonds3

About 1-chloropropan-2-yl 2-fluoroacetate

1-chloropropan-2-yl 2-fluoroacetate (PubChem CID 55303373) has the molecular formula C5H8ClFO2 and a molecular weight of 154.57 g/mol. Its IUPAC name is 1-chloropropan-2-yl 2-fluoroacetate.

Molecular Properties

Compound Name1-chloropropan-2-yl 2-fluoroacetate
PubChem CID55303373
Molecular FormulaC5H8ClFO2
Molecular Weight154.57 g/mol
Exact Mass154.02
IUPAC Name1-chloropropan-2-yl 2-fluoroacetate
SMILESCC(CCl)OC(=O)CF
InChIInChI=1S/C5H8ClFO2/c1-4(2-6)9-5(8)3-7/h4H,2-3H2,1H3
InChIKeyPDTNTXNFEQUAEO-UHFFFAOYSA-N
XLogP1.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.57
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-chloropropan-2-yl 2-fluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chlorobutan-2-yl 2-chloroacetate
CID 11521199
1-chloropropan-2-yl 2-carboxyoxy-2-methylpropanoate
CID 156560292
1-chloropropan-2-yl ethaneperoxoate
CID 87996667
1-chloropropan-2-yl 2,2,2-trichloroacetate;2-methyloxirane;2,2,2-trichloroacetyl chloride
CID 159826780
1-cyanopropan-2-yl 2-chloroacetate
CID 14815419
2-(2-chloroacetyl)oxypropyl-trimethylazanium chloride
CID 172729134
butan-2-yl 4-chloro-3-oxobutanoate
CID 21149625
(2R)-1-chloro-2-[(2R)-1-chloropropan-2-yl]oxypropane
CID 6931072
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
1-chloro-2-methylpropane;dimethyl propanedioate
CID 174722202
2-[2-[2-(2-chloroacetyl)oxypropoxy]propoxy]propyl 2-chloroacetate
CID 118067128
1-chloro-1-(1-chloropropan-2-yloxy)propan-2-ol
CID 174498217

Frequently Asked Questions

What is the IUPAC name of 1-chloropropan-2-yl 2-fluoroacetate?
The IUPAC name of 1-chloropropan-2-yl 2-fluoroacetate (CID 55303373) is 1-chloropropan-2-yl 2-fluoroacetate.
What is the SMILES notation for 1-chloropropan-2-yl 2-fluoroacetate?
The canonical SMILES for 1-chloropropan-2-yl 2-fluoroacetate is CC(CCl)OC(=O)CF.
What is the InChIKey of 1-chloropropan-2-yl 2-fluoroacetate?
The InChIKey is PDTNTXNFEQUAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClFO2/c1-4(2-6)9-5(8)3-7/h4H,2-3H2,1H3.
What are the key properties of 1-chloropropan-2-yl 2-fluoroacetate?
1-chloropropan-2-yl 2-fluoroacetate has a molecular weight of 154.57 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropan-2-yl 2-fluoroacetate is sourced from PubChem (CID 55303373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).