4-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]benzonitrile

C14H6ClF4NO — CID 140975826

IUPAC4-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2cc(F)c(C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C14H6ClF4NO/c15-11-5-10(6-12(16)13(11)14(17,18)19)21-9-3-1-8(7-20)2-4-9/h1-6H
InChIKeyQQFUHODNSOKOPU-UHFFFAOYSA-N
MW315.65 g/mol
LogP5.16
Rot. Bonds2

About 4-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]benzonitrile

4-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]benzonitrile (PubChem CID 140975826) has the molecular formula C14H6ClF4NO and a molecular weight of 315.65 g/mol. Its IUPAC name is 4-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]benzonitrile
PubChem CID140975826
Molecular FormulaC14H6ClF4NO
Molecular Weight315.65 g/mol
Exact Mass315.01
IUPAC Name4-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2cc(F)c(C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C14H6ClF4NO/c15-11-5-10(6-12(16)13(11)14(17,18)19)21-9-3-1-8(7-20)2-4-9/h1-6H
InChIKeyQQFUHODNSOKOPU-UHFFFAOYSA-N
XLogP5.16
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.65
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]benzonitrile?
The IUPAC name of 4-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]benzonitrile (CID 140975826) is 4-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]benzonitrile.
What is the SMILES notation for 4-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]benzonitrile?
The canonical SMILES for 4-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]benzonitrile is N#Cc1ccc(Oc2cc(F)c(C(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of 4-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]benzonitrile?
The InChIKey is QQFUHODNSOKOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClF4NO/c15-11-5-10(6-12(16)13(11)14(17,18)19)21-9-3-1-8(7-20)2-4-9/h1-6H.
What are the key properties of 4-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]benzonitrile?
4-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]benzonitrile has a molecular weight of 315.65 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-fluoro-4-(trifluoromethyl)phenoxy]benzonitrile is sourced from PubChem (CID 140975826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).