3-(3-fluorophenoxy)-3-methylbutanenitrile

C11H12FNO — CID 82075815

IUPAC3-(3-fluorophenoxy)-3-methylbutanenitrile
SMILESCC(C)(CC#N)Oc1cccc(F)c1
InChIInChI=1S/C11H12FNO/c1-11(2,6-7-13)14-10-5-3-4-9(12)8-10/h3-5,8H,6H2,1-2H3
InChIKeyIOTMOTUDBIRMKF-UHFFFAOYSA-N
MW193.22 g/mol
LogP2.90
Rot. Bonds3

About 3-(3-fluorophenoxy)-3-methylbutanenitrile

3-(3-fluorophenoxy)-3-methylbutanenitrile (PubChem CID 82075815) has the molecular formula C11H12FNO and a molecular weight of 193.22 g/mol. Its IUPAC name is 3-(3-fluorophenoxy)-3-methylbutanenitrile.

Molecular Properties

Compound Name3-(3-fluorophenoxy)-3-methylbutanenitrile
PubChem CID82075815
Molecular FormulaC11H12FNO
Molecular Weight193.22 g/mol
Exact Mass193.09
IUPAC Name3-(3-fluorophenoxy)-3-methylbutanenitrile
SMILESCC(C)(CC#N)Oc1cccc(F)c1
InChIInChI=1S/C11H12FNO/c1-11(2,6-7-13)14-10-5-3-4-9(12)8-10/h3-5,8H,6H2,1-2H3
InChIKeyIOTMOTUDBIRMKF-UHFFFAOYSA-N
XLogP2.90
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-3-(3-methylphenoxy)butanenitrile
CID 82075441
2-(3-fluorophenoxy)-2-methylpropan-1-ol
CID 82075160
2-(3-fluorophenoxy)-2-methylpropan-1-amine
CID 28917625
3-methyl-3-naphthalen-2-yloxybutanenitrile
CID 82080814
5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile
CID 65255391
difluoro-(3-fluorophenoxy)methanol
CID 143474773
ethyl 2-(3-fluorophenoxy)-2-methylpropanoate
CID 58243746
1-(3,3-dimethylbutoxy)-3-fluorobenzene
CID 59667496
(3S)-3-amino-3-(3-methoxyphenyl)butanenitrile
CID 130657362
bicyclo[2.2.0]hexa-1(4),2,5-triene;3-(3-fluorophenoxy)-3-hydroxybutanoic acid
CID 22751507
O-(3-fluorophenyl)hydroxylamine;propane
CID 23134075
3-(2,4,4-trimethylpentan-2-yloxy)phenol
CID 70403468

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenoxy)-3-methylbutanenitrile?
The IUPAC name of 3-(3-fluorophenoxy)-3-methylbutanenitrile (CID 82075815) is 3-(3-fluorophenoxy)-3-methylbutanenitrile.
What is the SMILES notation for 3-(3-fluorophenoxy)-3-methylbutanenitrile?
The canonical SMILES for 3-(3-fluorophenoxy)-3-methylbutanenitrile is CC(C)(CC#N)Oc1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenoxy)-3-methylbutanenitrile?
The InChIKey is IOTMOTUDBIRMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO/c1-11(2,6-7-13)14-10-5-3-4-9(12)8-10/h3-5,8H,6H2,1-2H3.
What are the key properties of 3-(3-fluorophenoxy)-3-methylbutanenitrile?
3-(3-fluorophenoxy)-3-methylbutanenitrile has a molecular weight of 193.22 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenoxy)-3-methylbutanenitrile is sourced from PubChem (CID 82075815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).