1-chloro-5-fluoro-4-methylidene-2-prop-2-ynoxycyclohexane

C10H12ClFO — CID 91530423

IUPAC1-chloro-5-fluoro-4-methylidene-2-prop-2-ynoxycyclohexane
SMILESC#CCOC1CC(=C)C(F)CC1Cl
InChIInChI=1S/C10H12ClFO/c1-3-4-13-10-5-7(2)9(12)6-8(10)11/h1,8-10H,2,4-6H2
InChIKeyQVHJDBOTSLZEJV-UHFFFAOYSA-N
MW202.66 g/mol
LogP2.30
Rot. Bonds2

About 1-chloro-5-fluoro-4-methylidene-2-prop-2-ynoxycyclohexane

1-chloro-5-fluoro-4-methylidene-2-prop-2-ynoxycyclohexane (PubChem CID 91530423) has the molecular formula C10H12ClFO and a molecular weight of 202.66 g/mol. Its IUPAC name is 1-chloro-5-fluoro-4-methylidene-2-prop-2-ynoxycyclohexane.

Molecular Properties

Compound Name1-chloro-5-fluoro-4-methylidene-2-prop-2-ynoxycyclohexane
PubChem CID91530423
Molecular FormulaC10H12ClFO
Molecular Weight202.66 g/mol
Exact Mass202.06
IUPAC Name1-chloro-5-fluoro-4-methylidene-2-prop-2-ynoxycyclohexane
SMILESC#CCOC1CC(=C)C(F)CC1Cl
InChIInChI=1S/C10H12ClFO/c1-3-4-13-10-5-7(2)9(12)6-8(10)11/h1,8-10H,2,4-6H2
InChIKeyQVHJDBOTSLZEJV-UHFFFAOYSA-N
XLogP2.30
TPSA9.23 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 ≤ 52.30
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-fluoro-4-methylidene-2-prop-2-ynoxycyclohexane?
The IUPAC name of 1-chloro-5-fluoro-4-methylidene-2-prop-2-ynoxycyclohexane (CID 91530423) is 1-chloro-5-fluoro-4-methylidene-2-prop-2-ynoxycyclohexane.
What is the SMILES notation for 1-chloro-5-fluoro-4-methylidene-2-prop-2-ynoxycyclohexane?
The canonical SMILES for 1-chloro-5-fluoro-4-methylidene-2-prop-2-ynoxycyclohexane is C#CCOC1CC(=C)C(F)CC1Cl.
What is the InChIKey of 1-chloro-5-fluoro-4-methylidene-2-prop-2-ynoxycyclohexane?
The InChIKey is QVHJDBOTSLZEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFO/c1-3-4-13-10-5-7(2)9(12)6-8(10)11/h1,8-10H,2,4-6H2.
What are the key properties of 1-chloro-5-fluoro-4-methylidene-2-prop-2-ynoxycyclohexane?
1-chloro-5-fluoro-4-methylidene-2-prop-2-ynoxycyclohexane has a molecular weight of 202.66 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-fluoro-4-methylidene-2-prop-2-ynoxycyclohexane is sourced from PubChem (CID 91530423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).