2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]acetonitrile

C15H9ClF3NO — CID 13069865

IUPAC2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C15H9ClF3NO/c16-13-9-11(15(17,18)19)3-6-14(13)21-12-4-1-10(2-5-12)7-8-20/h1-6,9H,7H2
InChIKeyNKCRZXAZYQIHKT-UHFFFAOYSA-N
MW311.69 g/mol
LogP5.22
Rot. Bonds3

About 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]acetonitrile

2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]acetonitrile (PubChem CID 13069865) has the molecular formula C15H9ClF3NO and a molecular weight of 311.69 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]acetonitrile
PubChem CID13069865
Molecular FormulaC15H9ClF3NO
Molecular Weight311.69 g/mol
Exact Mass311.03
IUPAC Name2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C15H9ClF3NO/c16-13-9-11(15(17,18)19)3-6-14(13)21-12-4-1-10(2-5-12)7-8-20/h1-6,9H,7H2
InChIKeyNKCRZXAZYQIHKT-UHFFFAOYSA-N
XLogP5.22
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.69
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]acetonitrile (CID 13069865) is 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]acetonitrile is N#CCc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]acetonitrile?
The InChIKey is NKCRZXAZYQIHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3NO/c16-13-9-11(15(17,18)19)3-6-14(13)21-12-4-1-10(2-5-12)7-8-20/h1-6,9H,7H2.
What are the key properties of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]acetonitrile?
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]acetonitrile has a molecular weight of 311.69 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]acetonitrile is sourced from PubChem (CID 13069865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).