2-fluoro-4,6-dimethylcycloheptane-1-carbonitrile

C10H16FN — CID 146499291

IUPAC2-fluoro-4,6-dimethylcycloheptane-1-carbonitrile
SMILESCC1CC(C)CC(C#N)C(F)C1
InChIInChI=1S/C10H16FN/c1-7-3-8(2)5-10(11)9(4-7)6-12/h7-10H,3-5H2,1-2H3
InChIKeyKKZVQHLLYOEFQY-UHFFFAOYSA-N
MW169.24 g/mol
LogP2.92
Rot. Bonds

About 2-fluoro-4,6-dimethylcycloheptane-1-carbonitrile

2-fluoro-4,6-dimethylcycloheptane-1-carbonitrile (PubChem CID 146499291) has the molecular formula C10H16FN and a molecular weight of 169.24 g/mol. Its IUPAC name is 2-fluoro-4,6-dimethylcycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-fluoro-4,6-dimethylcycloheptane-1-carbonitrile
PubChem CID146499291
Molecular FormulaC10H16FN
Molecular Weight169.24 g/mol
Exact Mass169.13
IUPAC Name2-fluoro-4,6-dimethylcycloheptane-1-carbonitrile
SMILESCC1CC(C)CC(C#N)C(F)C1
InChIInChI=1S/C10H16FN/c1-7-3-8(2)5-10(11)9(4-7)6-12/h7-10H,3-5H2,1-2H3
InChIKeyKKZVQHLLYOEFQY-UHFFFAOYSA-N
XLogP2.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.24
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,7-Dimethyloctanenitrile
CID 170284
Cycloheptanecarbonitrile
CID 96653
3-Methyldodecanonitrile
CID 11970928
2-Propylheptanenitrile
CID 22376131
2-Cycloheptylacetonitrile
CID 227398
3-Methyloctanenitrile
CID 3020613
2-Ethylheptanenitrile
CID 21394080
3,5,7-Trimethyloctanenitrile
CID 59562796
6-Methyloctanenitrile
CID 54010622
3-Methyldecanenitrile
CID 3020614
3-Methylundecanonitrile
CID 10702552
2-(Difluoromethyl)nonanenitrile
CID 176438034

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4,6-dimethylcycloheptane-1-carbonitrile?
The IUPAC name of 2-fluoro-4,6-dimethylcycloheptane-1-carbonitrile (CID 146499291) is 2-fluoro-4,6-dimethylcycloheptane-1-carbonitrile.
What is the SMILES notation for 2-fluoro-4,6-dimethylcycloheptane-1-carbonitrile?
The canonical SMILES for 2-fluoro-4,6-dimethylcycloheptane-1-carbonitrile is CC1CC(C)CC(C#N)C(F)C1.
What is the InChIKey of 2-fluoro-4,6-dimethylcycloheptane-1-carbonitrile?
The InChIKey is KKZVQHLLYOEFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FN/c1-7-3-8(2)5-10(11)9(4-7)6-12/h7-10H,3-5H2,1-2H3.
What are the key properties of 2-fluoro-4,6-dimethylcycloheptane-1-carbonitrile?
2-fluoro-4,6-dimethylcycloheptane-1-carbonitrile has a molecular weight of 169.24 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4,6-dimethylcycloheptane-1-carbonitrile is sourced from PubChem (CID 146499291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).