3-[2-fluoro-6-methyl-4-(4-methylcyclohexyl)cyclohexyl]prop-2-ynenitrile

C17H24FN — CID 59079145

IUPAC3-[2-fluoro-6-methyl-4-(4-methylcyclohexyl)cyclohexyl]prop-2-ynenitrile
SMILESCC1CCC(C2CC(C)C(C#CC#N)C(F)C2)CC1
InChIInChI=1S/C17H24FN/c1-12-5-7-14(8-6-12)15-10-13(2)16(4-3-9-19)17(18)11-15/h12-17H,5-8,10-11H2,1-2H3
InChIKeyYUAUBPKOZGFQMI-UHFFFAOYSA-N
MW261.38 g/mol
LogP4.34
Rot. Bonds1

About 3-[2-fluoro-6-methyl-4-(4-methylcyclohexyl)cyclohexyl]prop-2-ynenitrile

3-[2-fluoro-6-methyl-4-(4-methylcyclohexyl)cyclohexyl]prop-2-ynenitrile (PubChem CID 59079145) has the molecular formula C17H24FN and a molecular weight of 261.38 g/mol. Its IUPAC name is 3-[2-fluoro-6-methyl-4-(4-methylcyclohexyl)cyclohexyl]prop-2-ynenitrile.

Molecular Properties

Compound Name3-[2-fluoro-6-methyl-4-(4-methylcyclohexyl)cyclohexyl]prop-2-ynenitrile
PubChem CID59079145
Molecular FormulaC17H24FN
Molecular Weight261.38 g/mol
Exact Mass261.19
IUPAC Name3-[2-fluoro-6-methyl-4-(4-methylcyclohexyl)cyclohexyl]prop-2-ynenitrile
SMILESCC1CCC(C2CC(C)C(C#CC#N)C(F)C2)CC1
InChIInChI=1S/C17H24FN/c1-12-5-7-14(8-6-12)15-10-13(2)16(4-3-9-19)17(18)11-15/h12-17H,5-8,10-11H2,1-2H3
InChIKeyYUAUBPKOZGFQMI-UHFFFAOYSA-N
XLogP4.34
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.38
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-3,5-dimethyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane
CID 143560042
1,3-difluoro-2-methyl-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane
CID 122534276
[2-fluoro-6-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]phosphane
CID 143940053
bis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);molecular hydrogen;1,2,3-trimethyl-5-(4-methylcyclohexyl)cyclohexane;hydrate
CID 160608283
1,2-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;methane;molecular hydrogen;dihydrate
CID 159408600
[2,6-difluoro-4-(4-methylcyclohexyl)cyclohexyl]-pentafluoro-λ6-sulfane
CID 89390369
2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane;methane;trihydrate
CID 158971717
1-methyl-4-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexane;hydrate
CID 169431622
molecular hydrogen;1,2,3-trifluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;hydrate
CID 159495416
[2,3-difluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]phosphane
CID 143002994
1-(3,4-dimethylcyclohexyl)-2-fluoro-4-(2-fluoro-4-methylcyclohexyl)cyclohexane;2-fluoro-1-[3-fluoro-4-(4-methylcyclohexyl)cyclohexyl]-4-methylcyclohexane;2-fluoro-1-(3-fluoro-4-methylcyclohexyl)-4-(4-methylcyclohexyl)cyclohexane;2-fluoro-4-(3-fluoro-4-methylcyclohexyl)-1-(4-methylcyclohexyl)cyclohexane;dodecahydrate
CID 158122685
trans-(2R,4R)-1,2-dimethyl-4-(4-methylcyclohexyl)cyclohexane
CID 59970721

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-6-methyl-4-(4-methylcyclohexyl)cyclohexyl]prop-2-ynenitrile?
The IUPAC name of 3-[2-fluoro-6-methyl-4-(4-methylcyclohexyl)cyclohexyl]prop-2-ynenitrile (CID 59079145) is 3-[2-fluoro-6-methyl-4-(4-methylcyclohexyl)cyclohexyl]prop-2-ynenitrile.
What is the SMILES notation for 3-[2-fluoro-6-methyl-4-(4-methylcyclohexyl)cyclohexyl]prop-2-ynenitrile?
The canonical SMILES for 3-[2-fluoro-6-methyl-4-(4-methylcyclohexyl)cyclohexyl]prop-2-ynenitrile is CC1CCC(C2CC(C)C(C#CC#N)C(F)C2)CC1.
What is the InChIKey of 3-[2-fluoro-6-methyl-4-(4-methylcyclohexyl)cyclohexyl]prop-2-ynenitrile?
The InChIKey is YUAUBPKOZGFQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN/c1-12-5-7-14(8-6-12)15-10-13(2)16(4-3-9-19)17(18)11-15/h12-17H,5-8,10-11H2,1-2H3.
What are the key properties of 3-[2-fluoro-6-methyl-4-(4-methylcyclohexyl)cyclohexyl]prop-2-ynenitrile?
3-[2-fluoro-6-methyl-4-(4-methylcyclohexyl)cyclohexyl]prop-2-ynenitrile has a molecular weight of 261.38 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-6-methyl-4-(4-methylcyclohexyl)cyclohexyl]prop-2-ynenitrile is sourced from PubChem (CID 59079145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).