3-(difluoromethoxy)-4-(trifluoromethoxy)benzonitrile

C9H4F5NO2 — CID 121228509

IUPAC3-(difluoromethoxy)-4-(trifluoromethoxy)benzonitrile
SMILESN#Cc1ccc(OC(F)(F)F)c(OC(F)F)c1
InChIInChI=1S/C9H4F5NO2/c10-8(11)16-7-3-5(4-15)1-2-6(7)17-9(12,13)14/h1-3,8H
InChIKeyCSNMSYGJXSKDBK-UHFFFAOYSA-N
MW253.13 g/mol
LogP3.06
Rot. Bonds3

About 3-(difluoromethoxy)-4-(trifluoromethoxy)benzonitrile

3-(difluoromethoxy)-4-(trifluoromethoxy)benzonitrile (PubChem CID 121228509) has the molecular formula C9H4F5NO2 and a molecular weight of 253.13 g/mol. Its IUPAC name is 3-(difluoromethoxy)-4-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name3-(difluoromethoxy)-4-(trifluoromethoxy)benzonitrile
PubChem CID121228509
Molecular FormulaC9H4F5NO2
Molecular Weight253.13 g/mol
Exact Mass253.02
IUPAC Name3-(difluoromethoxy)-4-(trifluoromethoxy)benzonitrile
SMILESN#Cc1ccc(OC(F)(F)F)c(OC(F)F)c1
InChIInChI=1S/C9H4F5NO2/c10-8(11)16-7-3-5(4-15)1-2-6(7)17-9(12,13)14/h1-3,8H
InChIKeyCSNMSYGJXSKDBK-UHFFFAOYSA-N
XLogP3.06
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.13
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(difluoromethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467817
2-(difluoromethoxy)-4-nitro-1-(trifluoromethoxy)benzene
CID 46311619
4-(aminomethyl)-3-(trifluoromethoxy)benzonitrile
CID 46912351
4-(cyanomethyl)-3-(trifluoromethoxy)benzonitrile
CID 118845119
1-(difluoromethoxy)-4-iodo-2-(trifluoromethoxy)benzene
CID 170998457
4-(difluoromethoxy)-3-(3-oxopropyl)benzonitrile
CID 118823117
5-(difluoromethoxy)naphthalene-2-carbonitrile
CID 133084193
4-propan-2-yloxy-3-[3-(trifluoromethoxy)phenyl]benzonitrile
CID 156599982
1-(difluoromethoxy)-2-fluoro-4-(trifluoromethoxy)benzene
CID 170836985
3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzonitrile
CID 102722144
methyl 2-cyano-5-(difluoromethoxy)-4-(trifluoromethoxy)benzoate
CID 134646765
[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]methanamine
CID 170998587

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-4-(trifluoromethoxy)benzonitrile?
The IUPAC name of 3-(difluoromethoxy)-4-(trifluoromethoxy)benzonitrile (CID 121228509) is 3-(difluoromethoxy)-4-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 3-(difluoromethoxy)-4-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 3-(difluoromethoxy)-4-(trifluoromethoxy)benzonitrile is N#Cc1ccc(OC(F)(F)F)c(OC(F)F)c1.
What is the InChIKey of 3-(difluoromethoxy)-4-(trifluoromethoxy)benzonitrile?
The InChIKey is CSNMSYGJXSKDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F5NO2/c10-8(11)16-7-3-5(4-15)1-2-6(7)17-9(12,13)14/h1-3,8H.
What are the key properties of 3-(difluoromethoxy)-4-(trifluoromethoxy)benzonitrile?
3-(difluoromethoxy)-4-(trifluoromethoxy)benzonitrile has a molecular weight of 253.13 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-4-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 121228509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).