2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enoxycyclohexane

C22H36F2O — CID 59348911

IUPAC2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enoxycyclohexane
SMILESC=CCOC1CCC(C2CCC(C3CCC(C)CC3)CC2)C(F)C1F
InChIInChI=1S/C22H36F2O/c1-3-14-25-20-13-12-19(21(23)22(20)24)18-10-8-17(9-11-18)16-6-4-15(2)5-7-16/h3,15-22H,1,4-14H2,2H3
InChIKeyXIKCRULXIWSAHF-UHFFFAOYSA-N
MW354.53 g/mol
LogP6.28
Rot. Bonds5

About 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enoxycyclohexane

2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enoxycyclohexane (PubChem CID 59348911) has the molecular formula C22H36F2O and a molecular weight of 354.53 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enoxycyclohexane.

Molecular Properties

Compound Name2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enoxycyclohexane
PubChem CID59348911
Molecular FormulaC22H36F2O
Molecular Weight354.53 g/mol
Exact Mass354.27
IUPAC Name2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enoxycyclohexane
SMILESC=CCOC1CCC(C2CCC(C3CCC(C)CC3)CC2)C(F)C1F
InChIInChI=1S/C22H36F2O/c1-3-14-25-20-13-12-19(21(23)22(20)24)18-10-8-17(9-11-18)16-6-4-15(2)5-7-16/h3,15-22H,1,4-14H2,2H3
InChIKeyXIKCRULXIWSAHF-UHFFFAOYSA-N
XLogP6.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enoxycyclohexane?
The IUPAC name of 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enoxycyclohexane (CID 59348911) is 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enoxycyclohexane.
What is the SMILES notation for 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enoxycyclohexane?
The canonical SMILES for 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enoxycyclohexane is C=CCOC1CCC(C2CCC(C3CCC(C)CC3)CC2)C(F)C1F.
What is the InChIKey of 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enoxycyclohexane?
The InChIKey is XIKCRULXIWSAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F2O/c1-3-14-25-20-13-12-19(21(23)22(20)24)18-10-8-17(9-11-18)16-6-4-15(2)5-7-16/h3,15-22H,1,4-14H2,2H3.
What are the key properties of 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enoxycyclohexane?
2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enoxycyclohexane has a molecular weight of 354.53 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enoxycyclohexane is sourced from PubChem (CID 59348911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).