5-[4-(4-chlorocyclohexyl)cyclohexyl]-2-(difluoromethyl)-1,3-difluorocyclohexane

C19H29ClF4 — CID 89312008

IUPAC5-[4-(4-chlorocyclohexyl)cyclohexyl]-2-(difluoromethyl)-1,3-difluorocyclohexane
SMILESFC(F)C1C(F)CC(C2CCC(C3CCC(Cl)CC3)CC2)CC1F
InChIInChI=1S/C19H29ClF4/c20-15-7-5-12(6-8-15)11-1-3-13(4-2-11)14-9-16(21)18(19(23)24)17(22)10-14/h11-19H,1-10H2
InChIKeyVRXYPAYNGPFOEK-UHFFFAOYSA-N
MW368.89 g/mol
LogP6.56
Rot. Bonds3

About 5-[4-(4-chlorocyclohexyl)cyclohexyl]-2-(difluoromethyl)-1,3-difluorocyclohexane

5-[4-(4-chlorocyclohexyl)cyclohexyl]-2-(difluoromethyl)-1,3-difluorocyclohexane (PubChem CID 89312008) has the molecular formula C19H29ClF4 and a molecular weight of 368.89 g/mol. Its IUPAC name is 5-[4-(4-chlorocyclohexyl)cyclohexyl]-2-(difluoromethyl)-1,3-difluorocyclohexane.

Molecular Properties

Compound Name5-[4-(4-chlorocyclohexyl)cyclohexyl]-2-(difluoromethyl)-1,3-difluorocyclohexane
PubChem CID89312008
Molecular FormulaC19H29ClF4
Molecular Weight368.89 g/mol
Exact Mass368.19
IUPAC Name5-[4-(4-chlorocyclohexyl)cyclohexyl]-2-(difluoromethyl)-1,3-difluorocyclohexane
SMILESFC(F)C1C(F)CC(C2CCC(C3CCC(Cl)CC3)CC2)CC1F
InChIInChI=1S/C19H29ClF4/c20-15-7-5-12(6-8-15)11-1-3-13(4-2-11)14-9-16(21)18(19(23)24)17(22)10-14/h11-19H,1-10H2
InChIKeyVRXYPAYNGPFOEK-UHFFFAOYSA-N
XLogP6.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.89
LogP ≤ 56.56
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 5-[4-(4-chlorocyclohexyl)cyclohexyl]-2-(difluoromethyl)-1,3-difluorocyclohexane?
The IUPAC name of 5-[4-(4-chlorocyclohexyl)cyclohexyl]-2-(difluoromethyl)-1,3-difluorocyclohexane (CID 89312008) is 5-[4-(4-chlorocyclohexyl)cyclohexyl]-2-(difluoromethyl)-1,3-difluorocyclohexane.
What is the SMILES notation for 5-[4-(4-chlorocyclohexyl)cyclohexyl]-2-(difluoromethyl)-1,3-difluorocyclohexane?
The canonical SMILES for 5-[4-(4-chlorocyclohexyl)cyclohexyl]-2-(difluoromethyl)-1,3-difluorocyclohexane is FC(F)C1C(F)CC(C2CCC(C3CCC(Cl)CC3)CC2)CC1F.
What is the InChIKey of 5-[4-(4-chlorocyclohexyl)cyclohexyl]-2-(difluoromethyl)-1,3-difluorocyclohexane?
The InChIKey is VRXYPAYNGPFOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClF4/c20-15-7-5-12(6-8-15)11-1-3-13(4-2-11)14-9-16(21)18(19(23)24)17(22)10-14/h11-19H,1-10H2.
What are the key properties of 5-[4-(4-chlorocyclohexyl)cyclohexyl]-2-(difluoromethyl)-1,3-difluorocyclohexane?
5-[4-(4-chlorocyclohexyl)cyclohexyl]-2-(difluoromethyl)-1,3-difluorocyclohexane has a molecular weight of 368.89 g/mol, XLogP of 6.56, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorocyclohexyl)cyclohexyl]-2-(difluoromethyl)-1,3-difluorocyclohexane is sourced from PubChem (CID 89312008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).