4-(difluoromethoxy)-3-(trifluoromethyl)benzonitrile

C9H4F5NO — CID 115467817

IUPAC4-(difluoromethoxy)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OC(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C9H4F5NO/c10-8(11)16-7-2-1-5(4-15)3-6(7)9(12,13)14/h1-3,8H
InChIKeyKFEHHIHGGICBLA-UHFFFAOYSA-N
MW237.13 g/mol
LogP3.18
Rot. Bonds2

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

4-(difluoromethoxy)-3-(trifluoromethyl)benzonitrile (PubChem CID 115467817) has the molecular formula C9H4F5NO and a molecular weight of 237.13 g/mol. Its IUPAC name is 4-(difluoromethoxy)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(difluoromethoxy)-3-(trifluoromethyl)benzonitrile
PubChem CID115467817
Molecular FormulaC9H4F5NO
Molecular Weight237.13 g/mol
Exact Mass237.02
IUPAC Name4-(difluoromethoxy)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OC(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C9H4F5NO/c10-8(11)16-7-2-1-5(4-15)3-6(7)9(12,13)14/h1-3,8H
InChIKeyKFEHHIHGGICBLA-UHFFFAOYSA-N
XLogP3.18
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.13
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2S)-butan-2-yl]oxy-3-(trifluoromethyl)benzonitrile
CID 18446951
3-(difluoromethoxy)-4-(trifluoromethoxy)benzonitrile
CID 121228509
4-(4-cyanophenoxy)-3-(trifluoromethyl)benzonitrile
CID 115467720
2-[4-cyano-2-(trifluoromethyl)phenoxy]-N,N-dimethylpropanamide
CID 115467877
4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467673
1-(difluoromethoxy)-4-methyl-2-(trifluoromethyl)benzene
CID 118829512
4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467663
2-[4-cyano-2-(trifluoromethyl)phenoxy]-2,2-difluoroacetic acid
CID 115467547
4-piperidin-4-yloxy-3-(trifluoromethyl)benzonitrile
CID 90751429
4-(4-sulfanylbutoxy)-3-(trifluoromethyl)benzonitrile
CID 115468395
methyl 2-[4-cyano-2-(trifluoromethyl)phenoxy]-2-cyclopropylacetate
CID 115467560
4-[2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 115468047

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(difluoromethoxy)-3-(trifluoromethyl)benzonitrile (CID 115467817) is 4-(difluoromethoxy)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(difluoromethoxy)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(difluoromethoxy)-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(OC(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 4-(difluoromethoxy)-3-(trifluoromethyl)benzonitrile?
The InChIKey is KFEHHIHGGICBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F5NO/c10-8(11)16-7-2-1-5(4-15)3-6(7)9(12,13)14/h1-3,8H.
What are the key properties of 4-(difluoromethoxy)-3-(trifluoromethyl)benzonitrile?
4-(difluoromethoxy)-3-(trifluoromethyl)benzonitrile has a molecular weight of 237.13 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115467817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).