4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,5-difluorobenzonitrile

C15H7ClF5NO — CID 86682557

IUPAC4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(OCc2ccc(Cl)c(C(F)(F)F)c2)cc1F
InChIInChI=1S/C15H7ClF5NO/c16-11-2-1-8(3-10(11)15(19,20)21)7-23-14-5-12(17)9(6-22)4-13(14)18/h1-5H,7H2
InChIKeyRHPRYPCKQNPAOP-UHFFFAOYSA-N
MW347.67 g/mol
LogP5.09
Rot. Bonds3

About 4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,5-difluorobenzonitrile

4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,5-difluorobenzonitrile (PubChem CID 86682557) has the molecular formula C15H7ClF5NO and a molecular weight of 347.67 g/mol. Its IUPAC name is 4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,5-difluorobenzonitrile
PubChem CID86682557
Molecular FormulaC15H7ClF5NO
Molecular Weight347.67 g/mol
Exact Mass347.01
IUPAC Name4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(OCc2ccc(Cl)c(C(F)(F)F)c2)cc1F
InChIInChI=1S/C15H7ClF5NO/c16-11-2-1-8(3-10(11)15(19,20)21)7-23-14-5-12(17)9(6-22)4-13(14)18/h1-5H,7H2
InChIKeyRHPRYPCKQNPAOP-UHFFFAOYSA-N
XLogP5.09
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.67
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,5-difluorobenzonitrile?
The IUPAC name of 4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,5-difluorobenzonitrile (CID 86682557) is 4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,5-difluorobenzonitrile.
What is the SMILES notation for 4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,5-difluorobenzonitrile?
The canonical SMILES for 4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,5-difluorobenzonitrile is N#Cc1cc(F)c(OCc2ccc(Cl)c(C(F)(F)F)c2)cc1F.
What is the InChIKey of 4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,5-difluorobenzonitrile?
The InChIKey is RHPRYPCKQNPAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF5NO/c16-11-2-1-8(3-10(11)15(19,20)21)7-23-14-5-12(17)9(6-22)4-13(14)18/h1-5H,7H2.
What are the key properties of 4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,5-difluorobenzonitrile?
4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,5-difluorobenzonitrile has a molecular weight of 347.67 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,5-difluorobenzonitrile is sourced from PubChem (CID 86682557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).