2,3-difluoro-1-(4-pentan-2-ylidenecyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane

C28H48F2 — CID 90437332

IUPAC2,3-difluoro-1-(4-pentan-2-ylidenecyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
SMILESCCCCCC1CCC(C2CCC(C3CCC(=C(C)CCC)CC3)C(F)C2F)CC1
InChIInChI=1S/C28H48F2/c1-4-6-7-9-21-10-12-23(13-11-21)25-18-19-26(28(30)27(25)29)24-16-14-22(15-17-24)20(3)8-5-2/h21,23-28H,4-19H2,1-3H3/b22-20-
InChIKeyMDYGBXRIOQXJFG-XDOYNYLZSA-N
MW422.69 g/mol
LogP9.38
Rot. Bonds8

About 2,3-difluoro-1-(4-pentan-2-ylidenecyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane

2,3-difluoro-1-(4-pentan-2-ylidenecyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane (PubChem CID 90437332) has the molecular formula C28H48F2 and a molecular weight of 422.69 g/mol. Its IUPAC name is 2,3-difluoro-1-(4-pentan-2-ylidenecyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name2,3-difluoro-1-(4-pentan-2-ylidenecyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
PubChem CID90437332
Molecular FormulaC28H48F2
Molecular Weight422.69 g/mol
Exact Mass422.37
IUPAC Name2,3-difluoro-1-(4-pentan-2-ylidenecyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
SMILESCCCCCC1CCC(C2CCC(C3CCC(=C(C)CCC)CC3)C(F)C2F)CC1
InChIInChI=1S/C28H48F2/c1-4-6-7-9-21-10-12-23(13-11-21)25-18-19-26(28(30)27(25)29)24-16-14-22(15-17-24)20(3)8-5-2/h21,23-28H,4-19H2,1-3H3/b22-20-
InChIKeyMDYGBXRIOQXJFG-XDOYNYLZSA-N
XLogP9.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.69
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-Trifluoro-5-[4-(4-methylcyclohexyl)cyclohexylidene]cyclohexa-1,3-diene
CID 163646504
Cyclohexane, 1,1'-(cyclohexylidenemethylene)bis-
CID 10879841
2,3-Difluoro-1-(4-methylcyclohexen-1-yl)-4-(4-methylcyclohexyl)cyclohexane;molecular hydrogen;hydrate
CID 160780195
1-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]-4-(4-pentylcyclohexyl)cyclohexane
CID 19695219
1-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]-4-(4-propylcyclohexyl)cyclohexane
CID 19695265
1-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]-4-(4-methylcyclohexyl)cyclohexane
CID 19695289
1-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-4-(4-propylcyclohexyl)cyclohexane
CID 19695298
1-butyl-4-[4-[4-[(E)-7-fluorohept-3-enyl]cyclohexyl]cyclohexyl]cyclohexane
CID 19695342
1-butyl-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane
CID 19695385
1-ethyl-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane
CID 19695404
1-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-4-(4-heptylcyclohexyl)cyclohexane
CID 19695443
3-[4-(4-Butylcyclohexyl)cyclohexyl]-1,2,3-trifluorocyclohexa-1,4-diene
CID 19702535

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(4-pentan-2-ylidenecyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane?
The IUPAC name of 2,3-difluoro-1-(4-pentan-2-ylidenecyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane (CID 90437332) is 2,3-difluoro-1-(4-pentan-2-ylidenecyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane.
What is the SMILES notation for 2,3-difluoro-1-(4-pentan-2-ylidenecyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane?
The canonical SMILES for 2,3-difluoro-1-(4-pentan-2-ylidenecyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane is CCCCCC1CCC(C2CCC(C3CCC(=C(C)CCC)CC3)C(F)C2F)CC1.
What is the InChIKey of 2,3-difluoro-1-(4-pentan-2-ylidenecyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane?
The InChIKey is MDYGBXRIOQXJFG-XDOYNYLZSA-N. The full InChI is InChI=1S/C28H48F2/c1-4-6-7-9-21-10-12-23(13-11-21)25-18-19-26(28(30)27(25)29)24-16-14-22(15-17-24)20(3)8-5-2/h21,23-28H,4-19H2,1-3H3/b22-20-.
What are the key properties of 2,3-difluoro-1-(4-pentan-2-ylidenecyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane?
2,3-difluoro-1-(4-pentan-2-ylidenecyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane has a molecular weight of 422.69 g/mol, XLogP of 9.38, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-(4-pentan-2-ylidenecyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane is sourced from PubChem (CID 90437332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).