5-(2-fluoro-4-methylcyclohexyl)-1,3-diazinane-2-carbonitrile

C12H20FN3 — CID 142184944

IUPAC5-(2-fluoro-4-methylcyclohexyl)-1,3-diazinane-2-carbonitrile
SMILESCC1CCC(C2CNC(C#N)NC2)C(F)C1
InChIInChI=1S/C12H20FN3/c1-8-2-3-10(11(13)4-8)9-6-15-12(5-14)16-7-9/h8-12,15-16H,2-4,6-7H2,1H3
InChIKeyXBHUNAIZHRGWDK-UHFFFAOYSA-N
MW225.31 g/mol
LogP1.42
Rot. Bonds1

About 5-(2-fluoro-4-methylcyclohexyl)-1,3-diazinane-2-carbonitrile

5-(2-fluoro-4-methylcyclohexyl)-1,3-diazinane-2-carbonitrile (PubChem CID 142184944) has the molecular formula C12H20FN3 and a molecular weight of 225.31 g/mol. Its IUPAC name is 5-(2-fluoro-4-methylcyclohexyl)-1,3-diazinane-2-carbonitrile.

Molecular Properties

Compound Name5-(2-fluoro-4-methylcyclohexyl)-1,3-diazinane-2-carbonitrile
PubChem CID142184944
Molecular FormulaC12H20FN3
Molecular Weight225.31 g/mol
Exact Mass225.16
IUPAC Name5-(2-fluoro-4-methylcyclohexyl)-1,3-diazinane-2-carbonitrile
SMILESCC1CCC(C2CNC(C#N)NC2)C(F)C1
InChIInChI=1S/C12H20FN3/c1-8-2-3-10(11(13)4-8)9-6-15-12(5-14)16-7-9/h8-12,15-16H,2-4,6-7H2,1H3
InChIKeyXBHUNAIZHRGWDK-UHFFFAOYSA-N
XLogP1.42
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane;methane;trihydrate
CID 158971717
1-(difluoromethyl)-2-fluoro-4-(2-fluoro-4-methylcyclohexyl)cyclohexane
CID 71119881
2-fluoro-1-[4-[2-(4-fluorocyclohexyl)ethyl]cyclohexyl]-4-methylcyclohexane
CID 67890085
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
(4R)-1,2-difluoro-4-methylcyclohexane
CID 89362565
3-fluoro-4-(4-methylcyclohexyl)cyclohexan-1-ol
CID 70887654
2,5-dimethylpiperidine;ethane;2-fluoro-1,4-dimethylcyclohexane
CID 143128192
1,3-difluoro-5-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-2-iodocyclohexane
CID 118887189
1-(4-cyclohexyl-3-fluorocyclohexyl)-2,3-difluoro-4-(4-methylcyclohexyl)cyclohexane
CID 143405112
2-[4-(3,5-difluoro-4-methylcyclohexyl)-3-fluorocyclohexyl]-5-methyloxane
CID 71053788
4-methylpiperidine-2-carbonitrile
CID 18928247
ethane;trans-(1S,3S)-3-methylcyclopentane-1-carbonitrile
CID 167444933

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-4-methylcyclohexyl)-1,3-diazinane-2-carbonitrile?
The IUPAC name of 5-(2-fluoro-4-methylcyclohexyl)-1,3-diazinane-2-carbonitrile (CID 142184944) is 5-(2-fluoro-4-methylcyclohexyl)-1,3-diazinane-2-carbonitrile.
What is the SMILES notation for 5-(2-fluoro-4-methylcyclohexyl)-1,3-diazinane-2-carbonitrile?
The canonical SMILES for 5-(2-fluoro-4-methylcyclohexyl)-1,3-diazinane-2-carbonitrile is CC1CCC(C2CNC(C#N)NC2)C(F)C1.
What is the InChIKey of 5-(2-fluoro-4-methylcyclohexyl)-1,3-diazinane-2-carbonitrile?
The InChIKey is XBHUNAIZHRGWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN3/c1-8-2-3-10(11(13)4-8)9-6-15-12(5-14)16-7-9/h8-12,15-16H,2-4,6-7H2,1H3.
What are the key properties of 5-(2-fluoro-4-methylcyclohexyl)-1,3-diazinane-2-carbonitrile?
5-(2-fluoro-4-methylcyclohexyl)-1,3-diazinane-2-carbonitrile has a molecular weight of 225.31 g/mol, XLogP of 1.42, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-4-methylcyclohexyl)-1,3-diazinane-2-carbonitrile is sourced from PubChem (CID 142184944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).