1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexane-4-carbonitrile

C7H8FNO — CID 166147687

IUPAC1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexane-4-carbonitrile
SMILESN#CC12COC(CF)(C1)C2
InChIInChI=1S/C7H8FNO/c8-3-7-1-6(2-7,4-9)5-10-7/h1-3,5H2
InChIKeyNMEDGHFZQSZNKH-UHFFFAOYSA-N
MW141.14 g/mol
LogP1.03
Rot. Bonds1

About 1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexane-4-carbonitrile

1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexane-4-carbonitrile (PubChem CID 166147687) has the molecular formula C7H8FNO and a molecular weight of 141.14 g/mol. Its IUPAC name is 1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexane-4-carbonitrile.

Molecular Properties

Compound Name1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexane-4-carbonitrile
PubChem CID166147687
Molecular FormulaC7H8FNO
Molecular Weight141.14 g/mol
Exact Mass141.06
IUPAC Name1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexane-4-carbonitrile
SMILESN#CC12COC(CF)(C1)C2
InChIInChI=1S/C7H8FNO/c8-3-7-1-6(2-7,4-9)5-10-7/h1-3,5H2
InChIKeyNMEDGHFZQSZNKH-UHFFFAOYSA-N
XLogP1.03
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.14
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]methanesulfonyl chloride
CID 154577105
[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]carbamic acid
CID 174223727
(4-fluoro-2-oxabicyclo[2.1.1]hexan-1-yl)methanamine
CID 155973045
2-oxabicyclo[2.1.1]hexane-4-carbonitrile
CID 155893624
4-propan-2-yl-2-oxabicyclo[2.1.1]hexane-1-carbonitrile
CID 176797202
3-(ethylamino)bicyclo[1.1.1]pentane-1-carbonitrile
CID 146339668
1-(fluoromethyl)-3-oxocyclobutane-1-carbonitrile
CID 66824419
3-(2-isocyanoacetyl)bicyclo[1.1.1]pentane-1-carbonitrile
CID 164765484
3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]bicyclo[1.1.1]pentane-1-carbonitrile
CID 171759354
(4-ethyl-2-oxabicyclo[2.1.1]hexan-1-yl)methanol
CID 138039578
1-(fluoromethyl)cyclopropane-1-carbonitrile;1-(fluoromethyl)-N'-hydroxycyclopropane-1-carboximidamide
CID 172950016
6-cyclopropyloxy-2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 176870103

Frequently Asked Questions

What is the IUPAC name of 1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexane-4-carbonitrile?
The IUPAC name of 1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexane-4-carbonitrile (CID 166147687) is 1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexane-4-carbonitrile.
What is the SMILES notation for 1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexane-4-carbonitrile?
The canonical SMILES for 1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexane-4-carbonitrile is N#CC12COC(CF)(C1)C2.
What is the InChIKey of 1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexane-4-carbonitrile?
The InChIKey is NMEDGHFZQSZNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FNO/c8-3-7-1-6(2-7,4-9)5-10-7/h1-3,5H2.
What are the key properties of 1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexane-4-carbonitrile?
1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexane-4-carbonitrile has a molecular weight of 141.14 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexane-4-carbonitrile is sourced from PubChem (CID 166147687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).