2-ethynyl-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane

C23H36F2 — CID 88888479

IUPAC2-ethynyl-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
SMILESC#CC1C(F)CC(C2CCC(C3CCC(CCC)CC3)CC2)CC1F
InChIInChI=1S/C23H36F2/c1-3-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-22(24)21(4-2)23(25)15-20/h2,16-23H,3,5-15H2,1H3
InChIKeyBINBLFDQZRCMQT-UHFFFAOYSA-N
MW350.54 g/mol
LogP6.73
Rot. Bonds4

About 2-ethynyl-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane

2-ethynyl-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane (PubChem CID 88888479) has the molecular formula C23H36F2 and a molecular weight of 350.54 g/mol. Its IUPAC name is 2-ethynyl-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name2-ethynyl-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
PubChem CID88888479
Molecular FormulaC23H36F2
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name2-ethynyl-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
SMILESC#CC1C(F)CC(C2CCC(C3CCC(CCC)CC3)CC2)CC1F
InChIInChI=1S/C23H36F2/c1-3-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-22(24)21(4-2)23(25)15-20/h2,16-23H,3,5-15H2,1H3
InChIKeyBINBLFDQZRCMQT-UHFFFAOYSA-N
XLogP6.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 18344046
1-[4-(2-fluoroethyl)cyclohexyl]-4-(4-propylcyclohexyl)cyclohexane
CID 18344057
1,3-difluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-5-(4-propylcyclohexyl)cyclohexane
CID 71163863
3-propylbicyclo[4.2.0]octane
CID 145186098
1-methyl-4-(4-propylcyclohexyl)cyclohexane
CID 543958
1,3-ditert-butyl-2-methyl-5-(4-propylcyclohexyl)cyclohexane
CID 158003690
2-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22382934
2-propyl-6-[4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866438
1-propyl-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane
CID 11173805
1-ethynyl-4-(4-propylcyclohexyl)cyclohexan-1-ol
CID 18364504
(4-ethynyl-3,5-difluorocyclohexyl) 2,6-difluoro-4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 159881030
1-[(1R,2R)-2-fluorocyclopropyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 139666683

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane?
The IUPAC name of 2-ethynyl-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane (CID 88888479) is 2-ethynyl-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 2-ethynyl-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane?
The canonical SMILES for 2-ethynyl-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane is C#CC1C(F)CC(C2CCC(C3CCC(CCC)CC3)CC2)CC1F.
What is the InChIKey of 2-ethynyl-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane?
The InChIKey is BINBLFDQZRCMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F2/c1-3-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-22(24)21(4-2)23(25)15-20/h2,16-23H,3,5-15H2,1H3.
What are the key properties of 2-ethynyl-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane?
2-ethynyl-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane has a molecular weight of 350.54 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 88888479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).