3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanenitrile

C16H11ClF3NO — CID 67773517

IUPAC3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanenitrile
SMILESN#CCCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H11ClF3NO/c17-15-8-7-13(10-14(15)16(18,19)20)22-12-5-3-11(4-6-12)2-1-9-21/h3-8,10H,1-2H2
InChIKeySTEFCMQDRRVBRS-UHFFFAOYSA-N
MW325.72 g/mol
LogP5.61
Rot. Bonds4

About 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanenitrile

3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanenitrile (PubChem CID 67773517) has the molecular formula C16H11ClF3NO and a molecular weight of 325.72 g/mol. Its IUPAC name is 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanenitrile.

Molecular Properties

Compound Name3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanenitrile
PubChem CID67773517
Molecular FormulaC16H11ClF3NO
Molecular Weight325.72 g/mol
Exact Mass325.05
IUPAC Name3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanenitrile
SMILESN#CCCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H11ClF3NO/c17-15-8-7-13(10-14(15)16(18,19)20)22-12-5-3-11(4-6-12)2-1-9-21/h3-8,10H,1-2H2
InChIKeySTEFCMQDRRVBRS-UHFFFAOYSA-N
XLogP5.61
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.72
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanenitrile?
The IUPAC name of 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanenitrile (CID 67773517) is 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanenitrile.
What is the SMILES notation for 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanenitrile?
The canonical SMILES for 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanenitrile is N#CCCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanenitrile?
The InChIKey is STEFCMQDRRVBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO/c17-15-8-7-13(10-14(15)16(18,19)20)22-12-5-3-11(4-6-12)2-1-9-21/h3-8,10H,1-2H2.
What are the key properties of 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanenitrile?
3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanenitrile has a molecular weight of 325.72 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]propanenitrile is sourced from PubChem (CID 67773517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).