3-[2-(chloromethyl)-2-ethylhexyl]-1,1-difluorocyclohexane

C15H27ClF2 — CID 114225428

IUPAC3-[2-(chloromethyl)-2-ethylhexyl]-1,1-difluorocyclohexane
SMILESCCCCC(CC)(CCl)CC1CCCC(F)(F)C1
InChIInChI=1S/C15H27ClF2/c1-3-5-8-14(4-2,12-16)10-13-7-6-9-15(17,18)11-13/h13H,3-12H2,1-2H3
InChIKeyUOMGGVMRNILGKA-UHFFFAOYSA-N
MW280.83 g/mol
LogP6.03
Rot. Bonds7

About 3-[2-(chloromethyl)-2-ethylhexyl]-1,1-difluorocyclohexane

3-[2-(chloromethyl)-2-ethylhexyl]-1,1-difluorocyclohexane (PubChem CID 114225428) has the molecular formula C15H27ClF2 and a molecular weight of 280.83 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-2-ethylhexyl]-1,1-difluorocyclohexane.

Molecular Properties

Compound Name3-[2-(chloromethyl)-2-ethylhexyl]-1,1-difluorocyclohexane
PubChem CID114225428
Molecular FormulaC15H27ClF2
Molecular Weight280.83 g/mol
Exact Mass280.18
IUPAC Name3-[2-(chloromethyl)-2-ethylhexyl]-1,1-difluorocyclohexane
SMILESCCCCC(CC)(CCl)CC1CCCC(F)(F)C1
InChIInChI=1S/C15H27ClF2/c1-3-5-8-14(4-2,12-16)10-13-7-6-9-15(17,18)11-13/h13H,3-12H2,1-2H3
InChIKeyUOMGGVMRNILGKA-UHFFFAOYSA-N
XLogP6.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.83
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)-2-ethylhexyl]-1,1-difluorocyclohexane?
The IUPAC name of 3-[2-(chloromethyl)-2-ethylhexyl]-1,1-difluorocyclohexane (CID 114225428) is 3-[2-(chloromethyl)-2-ethylhexyl]-1,1-difluorocyclohexane.
What is the SMILES notation for 3-[2-(chloromethyl)-2-ethylhexyl]-1,1-difluorocyclohexane?
The canonical SMILES for 3-[2-(chloromethyl)-2-ethylhexyl]-1,1-difluorocyclohexane is CCCCC(CC)(CCl)CC1CCCC(F)(F)C1.
What is the InChIKey of 3-[2-(chloromethyl)-2-ethylhexyl]-1,1-difluorocyclohexane?
The InChIKey is UOMGGVMRNILGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27ClF2/c1-3-5-8-14(4-2,12-16)10-13-7-6-9-15(17,18)11-13/h13H,3-12H2,1-2H3.
What are the key properties of 3-[2-(chloromethyl)-2-ethylhexyl]-1,1-difluorocyclohexane?
3-[2-(chloromethyl)-2-ethylhexyl]-1,1-difluorocyclohexane has a molecular weight of 280.83 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)-2-ethylhexyl]-1,1-difluorocyclohexane is sourced from PubChem (CID 114225428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).