3-(3-chloro-2,2-dimethylpropyl)-1,1-difluorocyclohexane

C11H19ClF2 — CID 126974567

IUPAC3-(3-chloro-2,2-dimethylpropyl)-1,1-difluorocyclohexane
SMILESCC(C)(CCl)CC1CCCC(F)(F)C1
InChIInChI=1S/C11H19ClF2/c1-10(2,8-12)6-9-4-3-5-11(13,14)7-9/h9H,3-8H2,1-2H3
InChIKeyCQGMNBORQWNSAJ-UHFFFAOYSA-N
MW224.72 g/mol
LogP4.47
Rot. Bonds3

About 3-(3-chloro-2,2-dimethylpropyl)-1,1-difluorocyclohexane

3-(3-chloro-2,2-dimethylpropyl)-1,1-difluorocyclohexane (PubChem CID 126974567) has the molecular formula C11H19ClF2 and a molecular weight of 224.72 g/mol. Its IUPAC name is 3-(3-chloro-2,2-dimethylpropyl)-1,1-difluorocyclohexane.

Molecular Properties

Compound Name3-(3-chloro-2,2-dimethylpropyl)-1,1-difluorocyclohexane
PubChem CID126974567
Molecular FormulaC11H19ClF2
Molecular Weight224.72 g/mol
Exact Mass224.11
IUPAC Name3-(3-chloro-2,2-dimethylpropyl)-1,1-difluorocyclohexane
SMILESCC(C)(CCl)CC1CCCC(F)(F)C1
InChIInChI=1S/C11H19ClF2/c1-10(2,8-12)6-9-4-3-5-11(13,14)7-9/h9H,3-8H2,1-2H3
InChIKeyCQGMNBORQWNSAJ-UHFFFAOYSA-N
XLogP4.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.72
LogP ≤ 54.47
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-(3-chloro-2,2-dimethylpropyl)-1,1-difluorocyclohexane?
The IUPAC name of 3-(3-chloro-2,2-dimethylpropyl)-1,1-difluorocyclohexane (CID 126974567) is 3-(3-chloro-2,2-dimethylpropyl)-1,1-difluorocyclohexane.
What is the SMILES notation for 3-(3-chloro-2,2-dimethylpropyl)-1,1-difluorocyclohexane?
The canonical SMILES for 3-(3-chloro-2,2-dimethylpropyl)-1,1-difluorocyclohexane is CC(C)(CCl)CC1CCCC(F)(F)C1.
What is the InChIKey of 3-(3-chloro-2,2-dimethylpropyl)-1,1-difluorocyclohexane?
The InChIKey is CQGMNBORQWNSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClF2/c1-10(2,8-12)6-9-4-3-5-11(13,14)7-9/h9H,3-8H2,1-2H3.
What are the key properties of 3-(3-chloro-2,2-dimethylpropyl)-1,1-difluorocyclohexane?
3-(3-chloro-2,2-dimethylpropyl)-1,1-difluorocyclohexane has a molecular weight of 224.72 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2,2-dimethylpropyl)-1,1-difluorocyclohexane is sourced from PubChem (CID 126974567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).