1-fluoro-3,5-dimethyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane

C23H37F — CID 143560042

IUPAC1-fluoro-3,5-dimethyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane
SMILESCC1CCC(C2CCC(C#CC3C(C)CC(C)CC3F)CC2)CC1
InChIInChI=1S/C23H37F/c1-16-4-9-20(10-5-16)21-11-6-19(7-12-21)8-13-22-18(3)14-17(2)15-23(22)24/h16-23H,4-7,9-12,14-15H2,1-3H3
InChIKeyJAAZEZWEXGBEBB-UHFFFAOYSA-N
MW332.55 g/mol
LogP6.64
Rot. Bonds1

About 1-fluoro-3,5-dimethyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane

1-fluoro-3,5-dimethyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane (PubChem CID 143560042) has the molecular formula C23H37F and a molecular weight of 332.55 g/mol. Its IUPAC name is 1-fluoro-3,5-dimethyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane.

Molecular Properties

Compound Name1-fluoro-3,5-dimethyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane
PubChem CID143560042
Molecular FormulaC23H37F
Molecular Weight332.55 g/mol
Exact Mass332.29
IUPAC Name1-fluoro-3,5-dimethyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane
SMILESCC1CCC(C2CCC(C#CC3C(C)CC(C)CC3F)CC2)CC1
InChIInChI=1S/C23H37F/c1-16-4-9-20(10-5-16)21-11-6-19(7-12-21)8-13-22-18(3)14-17(2)15-23(22)24/h16-23H,4-7,9-12,14-15H2,1-3H3
InChIKeyJAAZEZWEXGBEBB-UHFFFAOYSA-N
XLogP6.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.55
LogP ≤ 56.64
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

molecular hydrogen;1,2,3-trifluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;hydrate
CID 159495416
1,3-difluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;yttrium
CID 171799782
methane;1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane
CID 160901887
3-[2-fluoro-6-methyl-4-(4-methylcyclohexyl)cyclohexyl]prop-2-ynenitrile
CID 59079145
2-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane-1-carbonitrile;yttrium
CID 171799778
[2-fluoro-6-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]phosphane
CID 143940053
cis-(1S,4R)-1-fluoro-2,4-dimethylcyclopentane
CID 169143039
1,3-difluoro-2-methyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane
CID 122534276
1,2-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;methane;molecular hydrogen;dihydrate
CID 159408600
1-ethynyl-4-(4-methylcyclohexyl)cyclohexane
CID 23556447
1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane;hydrate
CID 169431622
1,2-difluoro-3,5-dimethylcyclohexane
CID 89171069

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3,5-dimethyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane?
The IUPAC name of 1-fluoro-3,5-dimethyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane (CID 143560042) is 1-fluoro-3,5-dimethyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane.
What is the SMILES notation for 1-fluoro-3,5-dimethyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane?
The canonical SMILES for 1-fluoro-3,5-dimethyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane is CC1CCC(C2CCC(C#CC3C(C)CC(C)CC3F)CC2)CC1.
What is the InChIKey of 1-fluoro-3,5-dimethyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane?
The InChIKey is JAAZEZWEXGBEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F/c1-16-4-9-20(10-5-16)21-11-6-19(7-12-21)8-13-22-18(3)14-17(2)15-23(22)24/h16-23H,4-7,9-12,14-15H2,1-3H3.
What are the key properties of 1-fluoro-3,5-dimethyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane?
1-fluoro-3,5-dimethyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane has a molecular weight of 332.55 g/mol, XLogP of 6.64, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3,5-dimethyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane is sourced from PubChem (CID 143560042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).