2-[chloro(fluoro)methyl]-5-prop-1-en-2-ylcyclohex-2-en-1-one

C10H12ClFO — CID 68901687

IUPAC2-[chloro(fluoro)methyl]-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1CC=C(C(F)Cl)C(=O)C1
InChIInChI=1S/C10H12ClFO/c1-6(2)7-3-4-8(10(11)12)9(13)5-7/h4,7,10H,1,3,5H2,2H3
InChIKeyFYNCDFZKWQPVNC-UHFFFAOYSA-N
MW202.66 g/mol
LogP3.00
Rot. Bonds2

About 2-[chloro(fluoro)methyl]-5-prop-1-en-2-ylcyclohex-2-en-1-one

2-[chloro(fluoro)methyl]-5-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 68901687) has the molecular formula C10H12ClFO and a molecular weight of 202.66 g/mol. Its IUPAC name is 2-[chloro(fluoro)methyl]-5-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[chloro(fluoro)methyl]-5-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID68901687
Molecular FormulaC10H12ClFO
Molecular Weight202.66 g/mol
Exact Mass202.06
IUPAC Name2-[chloro(fluoro)methyl]-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1CC=C(C(F)Cl)C(=O)C1
InChIInChI=1S/C10H12ClFO/c1-6(2)7-3-4-8(10(11)12)9(13)5-7/h4,7,10H,1,3,5H2,2H3
InChIKeyFYNCDFZKWQPVNC-UHFFFAOYSA-N
XLogP3.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.66
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[chloro(fluoro)methyl]-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The IUPAC name of 2-[chloro(fluoro)methyl]-5-prop-1-en-2-ylcyclohex-2-en-1-one (CID 68901687) is 2-[chloro(fluoro)methyl]-5-prop-1-en-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[chloro(fluoro)methyl]-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The canonical SMILES for 2-[chloro(fluoro)methyl]-5-prop-1-en-2-ylcyclohex-2-en-1-one is C=C(C)C1CC=C(C(F)Cl)C(=O)C1.
What is the InChIKey of 2-[chloro(fluoro)methyl]-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The InChIKey is FYNCDFZKWQPVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFO/c1-6(2)7-3-4-8(10(11)12)9(13)5-7/h4,7,10H,1,3,5H2,2H3.
What are the key properties of 2-[chloro(fluoro)methyl]-5-prop-1-en-2-ylcyclohex-2-en-1-one?
2-[chloro(fluoro)methyl]-5-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 202.66 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(fluoro)methyl]-5-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 68901687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).