1-(chloromethyl)-2-[3-(difluoromethyl)cyclohexyl]cyclohexane

C14H23ClF2 — CID 118467421

IUPAC1-(chloromethyl)-2-[3-(difluoromethyl)cyclohexyl]cyclohexane
SMILESFC(F)C1CCCC(C2CCCCC2CCl)C1
InChIInChI=1S/C14H23ClF2/c15-9-12-4-1-2-7-13(12)10-5-3-6-11(8-10)14(16)17/h10-14H,1-9H2
InChIKeyNFZLQLBJRNCNCD-UHFFFAOYSA-N
MW264.79 g/mol
LogP5.10
Rot. Bonds3

About 1-(chloromethyl)-2-[3-(difluoromethyl)cyclohexyl]cyclohexane

1-(chloromethyl)-2-[3-(difluoromethyl)cyclohexyl]cyclohexane (PubChem CID 118467421) has the molecular formula C14H23ClF2 and a molecular weight of 264.79 g/mol. Its IUPAC name is 1-(chloromethyl)-2-[3-(difluoromethyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-(chloromethyl)-2-[3-(difluoromethyl)cyclohexyl]cyclohexane
PubChem CID118467421
Molecular FormulaC14H23ClF2
Molecular Weight264.79 g/mol
Exact Mass264.15
IUPAC Name1-(chloromethyl)-2-[3-(difluoromethyl)cyclohexyl]cyclohexane
SMILESFC(F)C1CCCC(C2CCCCC2CCl)C1
InChIInChI=1S/C14H23ClF2/c15-9-12-4-1-2-7-13(12)10-5-3-6-11(8-10)14(16)17/h10-14H,1-9H2
InChIKeyNFZLQLBJRNCNCD-UHFFFAOYSA-N
XLogP5.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.79
LogP ≤ 55.10
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 1-(chloromethyl)-2-[3-(difluoromethyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-(chloromethyl)-2-[3-(difluoromethyl)cyclohexyl]cyclohexane (CID 118467421) is 1-(chloromethyl)-2-[3-(difluoromethyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-(chloromethyl)-2-[3-(difluoromethyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-(chloromethyl)-2-[3-(difluoromethyl)cyclohexyl]cyclohexane is FC(F)C1CCCC(C2CCCCC2CCl)C1.
What is the InChIKey of 1-(chloromethyl)-2-[3-(difluoromethyl)cyclohexyl]cyclohexane?
The InChIKey is NFZLQLBJRNCNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClF2/c15-9-12-4-1-2-7-13(12)10-5-3-6-11(8-10)14(16)17/h10-14H,1-9H2.
What are the key properties of 1-(chloromethyl)-2-[3-(difluoromethyl)cyclohexyl]cyclohexane?
1-(chloromethyl)-2-[3-(difluoromethyl)cyclohexyl]cyclohexane has a molecular weight of 264.79 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-[3-(difluoromethyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 118467421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).