1-fluoropropan-2-yl carbonochloridate

C4H6ClFO2 — CID 21490194

IUPAC1-fluoropropan-2-yl carbonochloridate
SMILESCC(CF)OC(=O)Cl
InChIInChI=1S/C4H6ClFO2/c1-3(2-6)8-4(5)7/h3H,2H2,1H3
InChIKeyOFTWWBKMOPQNLX-UHFFFAOYSA-N
MW140.54 g/mol
LogP1.72
Rot. Bonds2

About 1-fluoropropan-2-yl carbonochloridate

1-fluoropropan-2-yl carbonochloridate (PubChem CID 21490194) has the molecular formula C4H6ClFO2 and a molecular weight of 140.54 g/mol. Its IUPAC name is 1-fluoropropan-2-yl carbonochloridate.

Molecular Properties

Compound Name1-fluoropropan-2-yl carbonochloridate
PubChem CID21490194
Molecular FormulaC4H6ClFO2
Molecular Weight140.54 g/mol
Exact Mass140.00
IUPAC Name1-fluoropropan-2-yl carbonochloridate
SMILESCC(CF)OC(=O)Cl
InChIInChI=1S/C4H6ClFO2/c1-3(2-6)8-4(5)7/h3H,2H2,1H3
InChIKeyOFTWWBKMOPQNLX-UHFFFAOYSA-N
XLogP1.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.54
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoropropan-2-yl carbonochloridate?
The IUPAC name of 1-fluoropropan-2-yl carbonochloridate (CID 21490194) is 1-fluoropropan-2-yl carbonochloridate.
What is the SMILES notation for 1-fluoropropan-2-yl carbonochloridate?
The canonical SMILES for 1-fluoropropan-2-yl carbonochloridate is CC(CF)OC(=O)Cl.
What is the InChIKey of 1-fluoropropan-2-yl carbonochloridate?
The InChIKey is OFTWWBKMOPQNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClFO2/c1-3(2-6)8-4(5)7/h3H,2H2,1H3.
What are the key properties of 1-fluoropropan-2-yl carbonochloridate?
1-fluoropropan-2-yl carbonochloridate has a molecular weight of 140.54 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoropropan-2-yl carbonochloridate is sourced from PubChem (CID 21490194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).