2-[[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-6-fluorobenzonitrile

C17H20FNO — CID 66924158

IUPAC2-[[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-6-fluorobenzonitrile
SMILESCC1(C)C2CCC(COc3cccc(F)c3C#N)[C@H]1C2
InChIInChI=1S/C17H20FNO/c1-17(2)12-7-6-11(14(17)8-12)10-20-16-5-3-4-15(18)13(16)9-19/h3-5,11-12,14H,6-8,10H2,1-2H3/t11?,12?,14-/m1/s1
InChIKeyJLMKYMPJWSSRDT-ORHYLEIMSA-N
MW273.35 g/mol
LogP4.15
Rot. Bonds3

About 2-[[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-6-fluorobenzonitrile

2-[[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-6-fluorobenzonitrile (PubChem CID 66924158) has the molecular formula C17H20FNO and a molecular weight of 273.35 g/mol. Its IUPAC name is 2-[[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-6-fluorobenzonitrile
PubChem CID66924158
Molecular FormulaC17H20FNO
Molecular Weight273.35 g/mol
Exact Mass273.15
IUPAC Name2-[[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-6-fluorobenzonitrile
SMILESCC1(C)C2CCC(COc3cccc(F)c3C#N)[C@H]1C2
InChIInChI=1S/C17H20FNO/c1-17(2)12-7-6-11(14(17)8-12)10-20-16-5-3-4-15(18)13(16)9-19/h3-5,11-12,14H,6-8,10H2,1-2H3/t11?,12?,14-/m1/s1
InChIKeyJLMKYMPJWSSRDT-ORHYLEIMSA-N
XLogP4.15
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-6-fluorobenzonitrile with MolForge

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Related Compounds

5-[[(1S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]quinazoline-2,4-diamine
CID 66924150
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CID 66924086
2-(3,3-dimethylbutoxy)-6-fluorobenzonitrile
CID 79513134
2-fluoro-6-[(3-methyl-2,5-dihydro-1,2-oxazol-5-yl)methoxy]benzonitrile
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2-fluoro-6-(4-methoxybutoxy)benzonitrile
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2-[[4-[(2-chlorophenyl)methyl]cyclohexyl]methoxy]-6-fluorobenzonitrile
CID 67301356
2-(4-cyclohexylbutoxy)-6-fluorobenzonitrile
CID 69357808
2-(1,4-dioxan-2-ylmethoxy)-6-fluorobenzonitrile
CID 136542710
2-[2-(2,6-difluorophenyl)ethoxy]-6-fluorobenzonitrile
CID 69356263
2-fluoro-6-[(4-fluorophenyl)methoxy]benzonitrile
CID 24777146
2-but-3-ynoxy-6-fluorobenzonitrile
CID 63656850
2-fluoro-6-(piperidin-1-ylmethoxy)benzonitrile
CID 67301728

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-6-fluorobenzonitrile?
The IUPAC name of 2-[[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-6-fluorobenzonitrile (CID 66924158) is 2-[[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-6-fluorobenzonitrile?
The canonical SMILES for 2-[[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-6-fluorobenzonitrile is CC1(C)C2CCC(COc3cccc(F)c3C#N)[C@H]1C2.
What is the InChIKey of 2-[[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-6-fluorobenzonitrile?
The InChIKey is JLMKYMPJWSSRDT-ORHYLEIMSA-N. The full InChI is InChI=1S/C17H20FNO/c1-17(2)12-7-6-11(14(17)8-12)10-20-16-5-3-4-15(18)13(16)9-19/h3-5,11-12,14H,6-8,10H2,1-2H3/t11?,12?,14-/m1/s1.
What are the key properties of 2-[[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-6-fluorobenzonitrile?
2-[[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-6-fluorobenzonitrile has a molecular weight of 273.35 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-6-fluorobenzonitrile is sourced from PubChem (CID 66924158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).