4,4-difluoro-4-(3-methoxyphenyl)butanenitrile

C11H11F2NO — CID 116840953

IUPAC4,4-difluoro-4-(3-methoxyphenyl)butanenitrile
SMILESCOc1cccc(C(F)(F)CCC#N)c1
InChIInChI=1S/C11H11F2NO/c1-15-10-5-2-4-9(8-10)11(12,13)6-3-7-14/h2,4-5,8H,3,6H2,1H3
InChIKeyXYHINTLOSTXVGE-UHFFFAOYSA-N
MW211.21 g/mol
LogP3.09
Rot. Bonds4

About 4,4-difluoro-4-(3-methoxyphenyl)butanenitrile

4,4-difluoro-4-(3-methoxyphenyl)butanenitrile (PubChem CID 116840953) has the molecular formula C11H11F2NO and a molecular weight of 211.21 g/mol. Its IUPAC name is 4,4-difluoro-4-(3-methoxyphenyl)butanenitrile.

Molecular Properties

Compound Name4,4-difluoro-4-(3-methoxyphenyl)butanenitrile
PubChem CID116840953
Molecular FormulaC11H11F2NO
Molecular Weight211.21 g/mol
Exact Mass211.08
IUPAC Name4,4-difluoro-4-(3-methoxyphenyl)butanenitrile
SMILESCOc1cccc(C(F)(F)CCC#N)c1
InChIInChI=1S/C11H11F2NO/c1-15-10-5-2-4-9(8-10)11(12,13)6-3-7-14/h2,4-5,8H,3,6H2,1H3
InChIKeyXYHINTLOSTXVGE-UHFFFAOYSA-N
XLogP3.09
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-Methoxytoluene
CID 7530
Tyrphostin A1
CID 2063
4-Methoxybenzonitrile
CID 70129
Benzeneacetonitrile, 4-methoxy-
CID 66031
3,4-Dimethoxybenzeneacetonitrile
CID 66727
[1,1'-Biphenyl]-4-carbonitrile, 4'-methoxy-
CID 93892
(3-Methoxyphenyl)acetonitrile
CID 88310
cis,trans-4-Methoxycinnamonitrile
CID 1549677
3-Methoxybenzonitrile
CID 73712
3-(Trifluoromethyl)anisole
CID 96691
4-(o-Tolyloxy)-2-(trifluoromethyl)benzonitrile
CID 11608821
4-(((1R,2S)-2-Cyanocyclohexyl)oxy)-2-(trifluoromethyl)benzonitrile
CID 11609033

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-4-(3-methoxyphenyl)butanenitrile?
The IUPAC name of 4,4-difluoro-4-(3-methoxyphenyl)butanenitrile (CID 116840953) is 4,4-difluoro-4-(3-methoxyphenyl)butanenitrile.
What is the SMILES notation for 4,4-difluoro-4-(3-methoxyphenyl)butanenitrile?
The canonical SMILES for 4,4-difluoro-4-(3-methoxyphenyl)butanenitrile is COc1cccc(C(F)(F)CCC#N)c1.
What is the InChIKey of 4,4-difluoro-4-(3-methoxyphenyl)butanenitrile?
The InChIKey is XYHINTLOSTXVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO/c1-15-10-5-2-4-9(8-10)11(12,13)6-3-7-14/h2,4-5,8H,3,6H2,1H3.
What are the key properties of 4,4-difluoro-4-(3-methoxyphenyl)butanenitrile?
4,4-difluoro-4-(3-methoxyphenyl)butanenitrile has a molecular weight of 211.21 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-4-(3-methoxyphenyl)butanenitrile is sourced from PubChem (CID 116840953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).