3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzonitrile

C14H7F4NO — CID 134626602

IUPAC3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzonitrile
SMILESN#Cc1cc(F)cc(-c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C14H7F4NO/c15-12-5-9(8-19)4-11(6-12)10-2-1-3-13(7-10)20-14(16,17)18/h1-7H
InChIKeyINNDPKBBJUSFFB-UHFFFAOYSA-N
MW281.21 g/mol
LogP4.26
Rot. Bonds2

About 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzonitrile

3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzonitrile (PubChem CID 134626602) has the molecular formula C14H7F4NO and a molecular weight of 281.21 g/mol. Its IUPAC name is 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzonitrile
PubChem CID134626602
Molecular FormulaC14H7F4NO
Molecular Weight281.21 g/mol
Exact Mass281.05
IUPAC Name3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzonitrile
SMILESN#Cc1cc(F)cc(-c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C14H7F4NO/c15-12-5-9(8-19)4-11(6-12)10-2-1-3-13(7-10)20-14(16,17)18/h1-7H
InChIKeyINNDPKBBJUSFFB-UHFFFAOYSA-N
XLogP4.26
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.21
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-5-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 134626601
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
3-fluoro-5-[3-(trifluoromethoxy)phenyl]pyridine
CID 133089266
3-(4-methylphenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990921
4,5-difluoro-2-[3-(trifluoromethoxy)phenyl]benzonitrile
CID 172648931
methyl 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzoate
CID 75488260
1-ethynyl-3-[3-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzene
CID 166611458
4-propan-2-yloxy-3-[3-(trifluoromethoxy)phenyl]benzonitrile
CID 156599982
3-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990949
3-fluoro-5-pyridin-3-ylbenzonitrile
CID 46315568
5-[3-(trifluoromethoxy)-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477181
3-bromo-5-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 162396131

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzonitrile (CID 134626602) is 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzonitrile is N#Cc1cc(F)cc(-c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzonitrile?
The InChIKey is INNDPKBBJUSFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F4NO/c15-12-5-9(8-19)4-11(6-12)10-2-1-3-13(7-10)20-14(16,17)18/h1-7H.
What are the key properties of 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzonitrile?
3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzonitrile has a molecular weight of 281.21 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzonitrile is sourced from PubChem (CID 134626602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).