4-(3,4-dimethylcyclohexyl)-1-(3-fluoro-4-methylcyclohexyl)-2-methylcyclohexane

C22H39F — CID 167048717

IUPAC4-(3,4-dimethylcyclohexyl)-1-(3-fluoro-4-methylcyclohexyl)-2-methylcyclohexane
SMILESCC1CCC(C2CCC(C3CCC(C)C(F)C3)C(C)C2)CC1C
InChIInChI=1S/C22H39F/c1-14-5-7-18(11-16(14)3)19-9-10-21(17(4)12-19)20-8-6-15(2)22(23)13-20/h14-22H,5-13H2,1-4H3
InChIKeyRPVNHTZZMYVJSJ-UHFFFAOYSA-N
MW322.55 g/mol
LogP6.89
Rot. Bonds2

About 4-(3,4-dimethylcyclohexyl)-1-(3-fluoro-4-methylcyclohexyl)-2-methylcyclohexane

4-(3,4-dimethylcyclohexyl)-1-(3-fluoro-4-methylcyclohexyl)-2-methylcyclohexane (PubChem CID 167048717) has the molecular formula C22H39F and a molecular weight of 322.55 g/mol. Its IUPAC name is 4-(3,4-dimethylcyclohexyl)-1-(3-fluoro-4-methylcyclohexyl)-2-methylcyclohexane.

Molecular Properties

Compound Name4-(3,4-dimethylcyclohexyl)-1-(3-fluoro-4-methylcyclohexyl)-2-methylcyclohexane
PubChem CID167048717
Molecular FormulaC22H39F
Molecular Weight322.55 g/mol
Exact Mass322.30
IUPAC Name4-(3,4-dimethylcyclohexyl)-1-(3-fluoro-4-methylcyclohexyl)-2-methylcyclohexane
SMILESCC1CCC(C2CCC(C3CCC(C)C(F)C3)C(C)C2)CC1C
InChIInChI=1S/C22H39F/c1-14-5-7-18(11-16(14)3)19-9-10-21(17(4)12-19)20-8-6-15(2)22(23)13-20/h14-22H,5-13H2,1-4H3
InChIKeyRPVNHTZZMYVJSJ-UHFFFAOYSA-N
XLogP6.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.55
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylcyclohexyl)-1-(3-fluoro-4-methylcyclohexyl)-2-methylcyclohexane?
The IUPAC name of 4-(3,4-dimethylcyclohexyl)-1-(3-fluoro-4-methylcyclohexyl)-2-methylcyclohexane (CID 167048717) is 4-(3,4-dimethylcyclohexyl)-1-(3-fluoro-4-methylcyclohexyl)-2-methylcyclohexane.
What is the SMILES notation for 4-(3,4-dimethylcyclohexyl)-1-(3-fluoro-4-methylcyclohexyl)-2-methylcyclohexane?
The canonical SMILES for 4-(3,4-dimethylcyclohexyl)-1-(3-fluoro-4-methylcyclohexyl)-2-methylcyclohexane is CC1CCC(C2CCC(C3CCC(C)C(F)C3)C(C)C2)CC1C.
What is the InChIKey of 4-(3,4-dimethylcyclohexyl)-1-(3-fluoro-4-methylcyclohexyl)-2-methylcyclohexane?
The InChIKey is RPVNHTZZMYVJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39F/c1-14-5-7-18(11-16(14)3)19-9-10-21(17(4)12-19)20-8-6-15(2)22(23)13-20/h14-22H,5-13H2,1-4H3.
What are the key properties of 4-(3,4-dimethylcyclohexyl)-1-(3-fluoro-4-methylcyclohexyl)-2-methylcyclohexane?
4-(3,4-dimethylcyclohexyl)-1-(3-fluoro-4-methylcyclohexyl)-2-methylcyclohexane has a molecular weight of 322.55 g/mol, XLogP of 6.89, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylcyclohexyl)-1-(3-fluoro-4-methylcyclohexyl)-2-methylcyclohexane is sourced from PubChem (CID 167048717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).