2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile

C11H5F4N3 — CID 79513311

IUPAC2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile
SMILESN#Cc1c(F)cccc1-n1cc(C(F)(F)F)cn1
InChIInChI=1S/C11H5F4N3/c12-9-2-1-3-10(8(9)4-16)18-6-7(5-17-18)11(13,14)15/h1-3,5-6H
InChIKeyHHWDSZICIHZHAH-UHFFFAOYSA-N
MW255.17 g/mol
LogP2.90
Rot. Bonds1

About 2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile

2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile (PubChem CID 79513311) has the molecular formula C11H5F4N3 and a molecular weight of 255.17 g/mol. Its IUPAC name is 2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile
PubChem CID79513311
Molecular FormulaC11H5F4N3
Molecular Weight255.17 g/mol
Exact Mass255.04
IUPAC Name2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile
SMILESN#Cc1c(F)cccc1-n1cc(C(F)(F)F)cn1
InChIInChI=1S/C11H5F4N3/c12-9-2-1-3-10(8(9)4-16)18-6-7(5-17-18)11(13,14)15/h1-3,5-6H
InChIKeyHHWDSZICIHZHAH-UHFFFAOYSA-N
XLogP2.90
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.17
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile (CID 79513311) is 2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile is N#Cc1c(F)cccc1-n1cc(C(F)(F)F)cn1.
What is the InChIKey of 2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The InChIKey is HHWDSZICIHZHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F4N3/c12-9-2-1-3-10(8(9)4-16)18-6-7(5-17-18)11(13,14)15/h1-3,5-6H.
What are the key properties of 2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile has a molecular weight of 255.17 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 79513311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).