3-(3,5-difluorophenoxy)propanenitrile

C9H7F2NO — CID 62784661

IUPAC3-(3,5-difluorophenoxy)propanenitrile
SMILESN#CCCOc1cc(F)cc(F)c1
InChIInChI=1S/C9H7F2NO/c10-7-4-8(11)6-9(5-7)13-3-1-2-12/h4-6H,1,3H2
InChIKeyZCCHCJCPCCNJTN-UHFFFAOYSA-N
MW183.16 g/mol
LogP2.26
Rot. Bonds3

About 3-(3,5-difluorophenoxy)propanenitrile

3-(3,5-difluorophenoxy)propanenitrile (PubChem CID 62784661) has the molecular formula C9H7F2NO and a molecular weight of 183.16 g/mol. Its IUPAC name is 3-(3,5-difluorophenoxy)propanenitrile.

Molecular Properties

Compound Name3-(3,5-difluorophenoxy)propanenitrile
PubChem CID62784661
Molecular FormulaC9H7F2NO
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name3-(3,5-difluorophenoxy)propanenitrile
SMILESN#CCCOc1cc(F)cc(F)c1
InChIInChI=1S/C9H7F2NO/c10-7-4-8(11)6-9(5-7)13-3-1-2-12/h4-6H,1,3H2
InChIKeyZCCHCJCPCCNJTN-UHFFFAOYSA-N
XLogP2.26
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluorophenoxy)propanenitrile;3-(3-fluorophenoxy)propanoic acid
CID 161047261
1-(4-chlorobutoxy)-3,5-difluorobenzene
CID 62785225
2-(3,5-difluorophenoxy)ethanamine;hydrochloride
CID 66980622
3-(2-cyanoethoxy)-5-methoxybenzonitrile
CID 103566780
3-(2,5-difluorophenoxy)propanenitrile
CID 63269641
6-(3,4,5-trifluorophenoxy)hexanenitrile
CID 91656735
2-[3-(3,5-difluorophenoxy)propoxy]benzonitrile
CID 62785228
3-(3-iodophenoxy)propanenitrile
CID 43087164
3-[(3,5-difluorophenoxy)methyl]benzonitrile
CID 62784850
5-(3,5-dimethoxyphenoxy)pentanenitrile
CID 55025373
1-[4-[2-(3,5-difluorophenoxy)ethoxy]phenyl]-N-methylmethanamine
CID 62784164
6-(3,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)hexanenitrile
CID 62786389

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenoxy)propanenitrile?
The IUPAC name of 3-(3,5-difluorophenoxy)propanenitrile (CID 62784661) is 3-(3,5-difluorophenoxy)propanenitrile.
What is the SMILES notation for 3-(3,5-difluorophenoxy)propanenitrile?
The canonical SMILES for 3-(3,5-difluorophenoxy)propanenitrile is N#CCCOc1cc(F)cc(F)c1.
What is the InChIKey of 3-(3,5-difluorophenoxy)propanenitrile?
The InChIKey is ZCCHCJCPCCNJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO/c10-7-4-8(11)6-9(5-7)13-3-1-2-12/h4-6H,1,3H2.
What are the key properties of 3-(3,5-difluorophenoxy)propanenitrile?
3-(3,5-difluorophenoxy)propanenitrile has a molecular weight of 183.16 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenoxy)propanenitrile is sourced from PubChem (CID 62784661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).