4-butoxy-2-fluoro-1-prop-2-enoxycyclohexane

C13H23FO2 — CID 139472285

IUPAC4-butoxy-2-fluoro-1-prop-2-enoxycyclohexane
SMILESC=CCOC1CCC(OCCCC)CC1F
InChIInChI=1S/C13H23FO2/c1-3-5-9-15-11-6-7-13(12(14)10-11)16-8-4-2/h4,11-13H,2-3,5-10H2,1H3
InChIKeyJJUZRTFDFBGSCI-UHFFFAOYSA-N
MW230.32 g/mol
LogP3.26
Rot. Bonds7

About 4-butoxy-2-fluoro-1-prop-2-enoxycyclohexane

4-butoxy-2-fluoro-1-prop-2-enoxycyclohexane (PubChem CID 139472285) has the molecular formula C13H23FO2 and a molecular weight of 230.32 g/mol. Its IUPAC name is 4-butoxy-2-fluoro-1-prop-2-enoxycyclohexane.

Molecular Properties

Compound Name4-butoxy-2-fluoro-1-prop-2-enoxycyclohexane
PubChem CID139472285
Molecular FormulaC13H23FO2
Molecular Weight230.32 g/mol
Exact Mass230.17
IUPAC Name4-butoxy-2-fluoro-1-prop-2-enoxycyclohexane
SMILESC=CCOC1CCC(OCCCC)CC1F
InChIInChI=1S/C13H23FO2/c1-3-5-9-15-11-6-7-13(12(14)10-11)16-8-4-2/h4,11-13H,2-3,5-10H2,1H3
InChIKeyJJUZRTFDFBGSCI-UHFFFAOYSA-N
XLogP3.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-fluoro-1-prop-2-enoxycyclohexane?
The IUPAC name of 4-butoxy-2-fluoro-1-prop-2-enoxycyclohexane (CID 139472285) is 4-butoxy-2-fluoro-1-prop-2-enoxycyclohexane.
What is the SMILES notation for 4-butoxy-2-fluoro-1-prop-2-enoxycyclohexane?
The canonical SMILES for 4-butoxy-2-fluoro-1-prop-2-enoxycyclohexane is C=CCOC1CCC(OCCCC)CC1F.
What is the InChIKey of 4-butoxy-2-fluoro-1-prop-2-enoxycyclohexane?
The InChIKey is JJUZRTFDFBGSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FO2/c1-3-5-9-15-11-6-7-13(12(14)10-11)16-8-4-2/h4,11-13H,2-3,5-10H2,1H3.
What are the key properties of 4-butoxy-2-fluoro-1-prop-2-enoxycyclohexane?
4-butoxy-2-fluoro-1-prop-2-enoxycyclohexane has a molecular weight of 230.32 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-fluoro-1-prop-2-enoxycyclohexane is sourced from PubChem (CID 139472285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).