3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanenitrile

C12H14FNO — CID 23151596

IUPAC3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)COCc1ccc(F)cc1
InChIInChI=1S/C12H14FNO/c1-12(2,8-14)9-15-7-10-3-5-11(13)6-4-10/h3-6H,7,9H2,1-2H3
InChIKeyIBHBNATZIUFYAO-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.89
Rot. Bonds4

About 3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanenitrile

3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanenitrile (PubChem CID 23151596) has the molecular formula C12H14FNO and a molecular weight of 207.25 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanenitrile
PubChem CID23151596
Molecular FormulaC12H14FNO
Molecular Weight207.25 g/mol
Exact Mass207.11
IUPAC Name3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)COCc1ccc(F)cc1
InChIInChI=1S/C12H14FNO/c1-12(2,8-14)9-15-7-10-3-5-11(13)6-4-10/h3-6H,7,9H2,1-2H3
InChIKeyIBHBNATZIUFYAO-UHFFFAOYSA-N
XLogP2.89
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-fluorophenyl)methoxy]-2-methylpropan-2-amine;hydrochloride
CID 67214176
bicyclo[3.1.1]hepta-1(6),2,4-triene;3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanal
CID 88660908
(2R)-1-[(4-fluorophenyl)methoxy]butan-2-amine
CID 95964424
1-[(4-fluorophenyl)methoxy]butan-2-amine
CID 22448356
2-[[4-(2,2,2-trifluoroethoxymethyl)anilino]methylidene]propanedinitrile
CID 168543950
2-ethyl-2-[(4-fluorophenyl)methyl]butanenitrile
CID 82111083
2-(dimethylamino)-4-(4-fluorophenyl)-2-methylbutanenitrile
CID 82079821
1-fluoro-4-(2-methylpentan-2-yloxymethyl)benzene
CID 135141224
N-methyl-1-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanamine
CID 62443882
(4-fluorophenyl)methoxymethoxymethyl-trimethylsilane
CID 102419663
3-(4-hydroxyphenoxy)-2,2-dimethylpropanenitrile
CID 170626682
1-bromo-4-(2,2-dibromopropoxymethyl)benzene
CID 67833437

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanenitrile (CID 23151596) is 3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanenitrile is CC(C)(C#N)COCc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanenitrile?
The InChIKey is IBHBNATZIUFYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO/c1-12(2,8-14)9-15-7-10-3-5-11(13)6-4-10/h3-6H,7,9H2,1-2H3.
What are the key properties of 3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanenitrile?
3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanenitrile has a molecular weight of 207.25 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methoxy]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 23151596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).