3-[4-(2,2-difluoropropoxy)phenyl]propanenitrile

C12H13F2NO — CID 84789993

IUPAC3-[4-(2,2-difluoropropoxy)phenyl]propanenitrile
SMILESCC(F)(F)COc1ccc(CCC#N)cc1
InChIInChI=1S/C12H13F2NO/c1-12(13,14)9-16-11-6-4-10(5-7-11)3-2-8-15/h4-7H,2-3,9H2,1H3
InChIKeyDPXSOCXEBNMRLV-UHFFFAOYSA-N
MW225.24 g/mol
LogP3.18
Rot. Bonds5

About 3-[4-(2,2-difluoropropoxy)phenyl]propanenitrile

3-[4-(2,2-difluoropropoxy)phenyl]propanenitrile (PubChem CID 84789993) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-[4-(2,2-difluoropropoxy)phenyl]propanenitrile.

Molecular Properties

Compound Name3-[4-(2,2-difluoropropoxy)phenyl]propanenitrile
PubChem CID84789993
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name3-[4-(2,2-difluoropropoxy)phenyl]propanenitrile
SMILESCC(F)(F)COc1ccc(CCC#N)cc1
InChIInChI=1S/C12H13F2NO/c1-12(13,14)9-16-11-6-4-10(5-7-11)3-2-8-15/h4-7H,2-3,9H2,1H3
InChIKeyDPXSOCXEBNMRLV-UHFFFAOYSA-N
XLogP3.18
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(2,2-difluoropropoxy)phenyl]propan-1-amine
CID 84792717
3-[4-[7-[4-(2-cyanoethyl)phenoxy]heptoxy]phenyl]propanenitrile
CID 67069748
3-[4-(1,1-difluoroethyl)phenyl]propanenitrile
CID 116991828
3-[4-(2-methoxyethoxy)phenyl]propanenitrile
CID 98014003
2-[4-(2,2-difluoropropoxy)phenyl]propanenitrile
CID 84789992
2-[4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile
CID 14579126
2,2-difluoropropoxybenzene
CID 10997493
2-[4-(2,2-difluoropropoxy)phenyl]acetic acid
CID 84693365
3-[4-[3-[4-(2-isocyanoethyl)phenoxy]propoxy]phenyl]propanenitrile
CID 58369848
2-[4-(2,2-difluoropropoxy)phenyl]propan-2-amine
CID 84792720
3-[4-(trifluoromethylsulfanyl)phenyl]propanenitrile
CID 53434468
dichloroplatinum;ethane;bis(3-(4-methoxyphenyl)propanenitrile)
CID 143736973

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-difluoropropoxy)phenyl]propanenitrile?
The IUPAC name of 3-[4-(2,2-difluoropropoxy)phenyl]propanenitrile (CID 84789993) is 3-[4-(2,2-difluoropropoxy)phenyl]propanenitrile.
What is the SMILES notation for 3-[4-(2,2-difluoropropoxy)phenyl]propanenitrile?
The canonical SMILES for 3-[4-(2,2-difluoropropoxy)phenyl]propanenitrile is CC(F)(F)COc1ccc(CCC#N)cc1.
What is the InChIKey of 3-[4-(2,2-difluoropropoxy)phenyl]propanenitrile?
The InChIKey is DPXSOCXEBNMRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c1-12(13,14)9-16-11-6-4-10(5-7-11)3-2-8-15/h4-7H,2-3,9H2,1H3.
What are the key properties of 3-[4-(2,2-difluoropropoxy)phenyl]propanenitrile?
3-[4-(2,2-difluoropropoxy)phenyl]propanenitrile has a molecular weight of 225.24 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-difluoropropoxy)phenyl]propanenitrile is sourced from PubChem (CID 84789993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).