2-fluoro-4-(trifluoromethoxy)benzonitrile

C8H3F4NO — CID 66523443

IUPAC2-fluoro-4-(trifluoromethoxy)benzonitrile
SMILESN#Cc1ccc(OC(F)(F)F)cc1F
InChIInChI=1S/C8H3F4NO/c9-7-3-6(14-8(10,11)12)2-1-5(7)4-13/h1-3H
InChIKeyIBIPIWRSAUPROW-UHFFFAOYSA-N
MW205.11 g/mol
LogP2.60
Rot. Bonds1

About 2-fluoro-4-(trifluoromethoxy)benzonitrile

2-fluoro-4-(trifluoromethoxy)benzonitrile (PubChem CID 66523443) has the molecular formula C8H3F4NO and a molecular weight of 205.11 g/mol. Its IUPAC name is 2-fluoro-4-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(trifluoromethoxy)benzonitrile
PubChem CID66523443
Molecular FormulaC8H3F4NO
Molecular Weight205.11 g/mol
Exact Mass205.02
IUPAC Name2-fluoro-4-(trifluoromethoxy)benzonitrile
SMILESN#Cc1ccc(OC(F)(F)F)cc1F
InChIInChI=1S/C8H3F4NO/c9-7-3-6(14-8(10,11)12)2-1-5(7)4-13/h1-3H
InChIKeyIBIPIWRSAUPROW-UHFFFAOYSA-N
XLogP2.60
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.11
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(trifluoromethoxy)benzonitrile?
The IUPAC name of 2-fluoro-4-(trifluoromethoxy)benzonitrile (CID 66523443) is 2-fluoro-4-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 2-fluoro-4-(trifluoromethoxy)benzonitrile is N#Cc1ccc(OC(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-4-(trifluoromethoxy)benzonitrile?
The InChIKey is IBIPIWRSAUPROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F4NO/c9-7-3-6(14-8(10,11)12)2-1-5(7)4-13/h1-3H.
What are the key properties of 2-fluoro-4-(trifluoromethoxy)benzonitrile?
2-fluoro-4-(trifluoromethoxy)benzonitrile has a molecular weight of 205.11 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 66523443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).