2-[4-(2,2-difluoropropoxy)phenyl]propanenitrile

C12H13F2NO — CID 84789992

IUPAC2-[4-(2,2-difluoropropoxy)phenyl]propanenitrile
SMILESCC(C#N)c1ccc(OCC(C)(F)F)cc1
InChIInChI=1S/C12H13F2NO/c1-9(7-15)10-3-5-11(6-4-10)16-8-12(2,13)14/h3-6,9H,8H2,1-2H3
InChIKeyJIPUVYOTJDBZJX-UHFFFAOYSA-N
MW225.24 g/mol
LogP3.35
Rot. Bonds4

About 2-[4-(2,2-difluoropropoxy)phenyl]propanenitrile

2-[4-(2,2-difluoropropoxy)phenyl]propanenitrile (PubChem CID 84789992) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-[4-(2,2-difluoropropoxy)phenyl]propanenitrile.

Molecular Properties

Compound Name2-[4-(2,2-difluoropropoxy)phenyl]propanenitrile
PubChem CID84789992
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-[4-(2,2-difluoropropoxy)phenyl]propanenitrile
SMILESCC(C#N)c1ccc(OCC(C)(F)F)cc1
InChIInChI=1S/C12H13F2NO/c1-9(7-15)10-3-5-11(6-4-10)16-8-12(2,13)14/h3-6,9H,8H2,1-2H3
InChIKeyJIPUVYOTJDBZJX-UHFFFAOYSA-N
XLogP3.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Benzyloxybenzonitrile
CID 561371
4-Methoxybenzonitrile
CID 70129
Benzeneacetonitrile, 4-methoxy-
CID 66031
4'-(Pentyloxy)(1,1'-biphenyl)-4-carbonitrile
CID 104171
(1,1'-Biphenyl)-4-carbonitrile, 4'-(heptyloxy)-
CID 104172
(1,1'-Biphenyl)-4-carbonitrile, 4'-propoxy-
CID 104291
(1,1'-Biphenyl)-4-carbonitrile, 4'-butoxy-
CID 104292
[1,1'-Biphenyl]-4-carbonitrile, 4'-methoxy-
CID 93892
[1,1'-Biphenyl]-4-carbonitrile, 4'-(octyloxy)-
CID 104173
(1,1'-Biphenyl)-4-carbonitrile, 4'-(hexyloxy)-
CID 162465
(3-Methoxyphenyl)acetonitrile
CID 88310
Nonoxynol-1
CID 92035818

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluoropropoxy)phenyl]propanenitrile?
The IUPAC name of 2-[4-(2,2-difluoropropoxy)phenyl]propanenitrile (CID 84789992) is 2-[4-(2,2-difluoropropoxy)phenyl]propanenitrile.
What is the SMILES notation for 2-[4-(2,2-difluoropropoxy)phenyl]propanenitrile?
The canonical SMILES for 2-[4-(2,2-difluoropropoxy)phenyl]propanenitrile is CC(C#N)c1ccc(OCC(C)(F)F)cc1.
What is the InChIKey of 2-[4-(2,2-difluoropropoxy)phenyl]propanenitrile?
The InChIKey is JIPUVYOTJDBZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c1-9(7-15)10-3-5-11(6-4-10)16-8-12(2,13)14/h3-6,9H,8H2,1-2H3.
What are the key properties of 2-[4-(2,2-difluoropropoxy)phenyl]propanenitrile?
2-[4-(2,2-difluoropropoxy)phenyl]propanenitrile has a molecular weight of 225.24 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoropropoxy)phenyl]propanenitrile is sourced from PubChem (CID 84789992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).