4,5-difluoro-2-[3-(trifluoromethoxy)phenyl]benzonitrile

C14H6F5NO — CID 172648931

IUPAC4,5-difluoro-2-[3-(trifluoromethoxy)phenyl]benzonitrile
SMILESN#Cc1cc(F)c(F)cc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H6F5NO/c15-12-5-9(7-20)11(6-13(12)16)8-2-1-3-10(4-8)21-14(17,18)19/h1-6H
InChIKeySUFBWEQKDGNHGK-UHFFFAOYSA-N
MW299.20 g/mol
LogP4.40
Rot. Bonds2

About 4,5-difluoro-2-[3-(trifluoromethoxy)phenyl]benzonitrile

4,5-difluoro-2-[3-(trifluoromethoxy)phenyl]benzonitrile (PubChem CID 172648931) has the molecular formula C14H6F5NO and a molecular weight of 299.20 g/mol. Its IUPAC name is 4,5-difluoro-2-[3-(trifluoromethoxy)phenyl]benzonitrile.

Molecular Properties

Compound Name4,5-difluoro-2-[3-(trifluoromethoxy)phenyl]benzonitrile
PubChem CID172648931
Molecular FormulaC14H6F5NO
Molecular Weight299.20 g/mol
Exact Mass299.04
IUPAC Name4,5-difluoro-2-[3-(trifluoromethoxy)phenyl]benzonitrile
SMILESN#Cc1cc(F)c(F)cc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H6F5NO/c15-12-5-9(7-20)11(6-13(12)16)8-2-1-3-10(4-8)21-14(17,18)19/h1-6H
InChIKeySUFBWEQKDGNHGK-UHFFFAOYSA-N
XLogP4.40
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-fluoro-4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzene
CID 134629043
2-(3-aminophenyl)-4-(trifluoromethoxy)benzonitrile
CID 172989686
1,2-difluoro-3-[3-(trifluoromethoxy)phenyl]benzene
CID 22355337
4-fluoro-2-(3-methoxyphenyl)-5-methylbenzonitrile
CID 172914645
3-[3-(trifluoromethoxy)phenyl]pyridine-2-carbonitrile
CID 134621656
2-fluoro-4-(trifluoromethoxy)benzonitrile
CID 66523443
3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzonitrile
CID 134626602
3-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 53211302
4-tert-butyl-1-fluoro-2-[3-(trifluoromethoxy)phenyl]benzene
CID 58049422
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
2-fluoro-3-[3-(trifluoromethoxy)phenyl]aniline
CID 134624108
5-fluoro-2-[3-(trifluoromethoxy)phenyl]phenol
CID 79018315

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[3-(trifluoromethoxy)phenyl]benzonitrile?
The IUPAC name of 4,5-difluoro-2-[3-(trifluoromethoxy)phenyl]benzonitrile (CID 172648931) is 4,5-difluoro-2-[3-(trifluoromethoxy)phenyl]benzonitrile.
What is the SMILES notation for 4,5-difluoro-2-[3-(trifluoromethoxy)phenyl]benzonitrile?
The canonical SMILES for 4,5-difluoro-2-[3-(trifluoromethoxy)phenyl]benzonitrile is N#Cc1cc(F)c(F)cc1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 4,5-difluoro-2-[3-(trifluoromethoxy)phenyl]benzonitrile?
The InChIKey is SUFBWEQKDGNHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F5NO/c15-12-5-9(7-20)11(6-13(12)16)8-2-1-3-10(4-8)21-14(17,18)19/h1-6H.
What are the key properties of 4,5-difluoro-2-[3-(trifluoromethoxy)phenyl]benzonitrile?
4,5-difluoro-2-[3-(trifluoromethoxy)phenyl]benzonitrile has a molecular weight of 299.20 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[3-(trifluoromethoxy)phenyl]benzonitrile is sourced from PubChem (CID 172648931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).