6-chloro-6-fluoro-4,7,7-trimethyl-4-prop-1-enyloct-2-ene

C14H24ClF — CID 137391128

IUPAC6-chloro-6-fluoro-4,7,7-trimethyl-4-prop-1-enyloct-2-ene
SMILESCC=CC(C)(C=CC)CC(F)(Cl)C(C)(C)C
InChIInChI=1S/C14H24ClF/c1-7-9-13(6,10-8-2)11-14(15,16)12(3,4)5/h7-10H,11H2,1-6H3
InChIKeyLJIPJDOFETWIQL-UHFFFAOYSA-N
MW246.80 g/mol
LogP5.49
Rot. Bonds4

About 6-chloro-6-fluoro-4,7,7-trimethyl-4-prop-1-enyloct-2-ene

6-chloro-6-fluoro-4,7,7-trimethyl-4-prop-1-enyloct-2-ene (PubChem CID 137391128) has the molecular formula C14H24ClF and a molecular weight of 246.80 g/mol. Its IUPAC name is 6-chloro-6-fluoro-4,7,7-trimethyl-4-prop-1-enyloct-2-ene.

Molecular Properties

Compound Name6-chloro-6-fluoro-4,7,7-trimethyl-4-prop-1-enyloct-2-ene
PubChem CID137391128
Molecular FormulaC14H24ClF
Molecular Weight246.80 g/mol
Exact Mass246.16
IUPAC Name6-chloro-6-fluoro-4,7,7-trimethyl-4-prop-1-enyloct-2-ene
SMILESCC=CC(C)(C=CC)CC(F)(Cl)C(C)(C)C
InChIInChI=1S/C14H24ClF/c1-7-9-13(6,10-8-2)11-14(15,16)12(3,4)5/h7-10H,11H2,1-6H3
InChIKeyLJIPJDOFETWIQL-UHFFFAOYSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.80
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 6-chloro-6-fluoro-4,7,7-trimethyl-4-prop-1-enyloct-2-ene?
The IUPAC name of 6-chloro-6-fluoro-4,7,7-trimethyl-4-prop-1-enyloct-2-ene (CID 137391128) is 6-chloro-6-fluoro-4,7,7-trimethyl-4-prop-1-enyloct-2-ene.
What is the SMILES notation for 6-chloro-6-fluoro-4,7,7-trimethyl-4-prop-1-enyloct-2-ene?
The canonical SMILES for 6-chloro-6-fluoro-4,7,7-trimethyl-4-prop-1-enyloct-2-ene is CC=CC(C)(C=CC)CC(F)(Cl)C(C)(C)C.
What is the InChIKey of 6-chloro-6-fluoro-4,7,7-trimethyl-4-prop-1-enyloct-2-ene?
The InChIKey is LJIPJDOFETWIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClF/c1-7-9-13(6,10-8-2)11-14(15,16)12(3,4)5/h7-10H,11H2,1-6H3.
What are the key properties of 6-chloro-6-fluoro-4,7,7-trimethyl-4-prop-1-enyloct-2-ene?
6-chloro-6-fluoro-4,7,7-trimethyl-4-prop-1-enyloct-2-ene has a molecular weight of 246.80 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-6-fluoro-4,7,7-trimethyl-4-prop-1-enyloct-2-ene is sourced from PubChem (CID 137391128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).