2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzonitrile

C15H11F4N3 — CID 69172515

IUPAC2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1F
InChIInChI=1S/C15H11F4N3/c16-12-7-10(6-5-9(12)8-20)22-13-4-2-1-3-11(13)14(21-22)15(17,18)19/h5-7H,1-4H2
InChIKeyNAZKFQHAKPYJJL-UHFFFAOYSA-N
MW309.27 g/mol
LogP3.78
Rot. Bonds1

About 2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzonitrile

2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzonitrile (PubChem CID 69172515) has the molecular formula C15H11F4N3 and a molecular weight of 309.27 g/mol. Its IUPAC name is 2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzonitrile
PubChem CID69172515
Molecular FormulaC15H11F4N3
Molecular Weight309.27 g/mol
Exact Mass309.09
IUPAC Name2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1F
InChIInChI=1S/C15H11F4N3/c16-12-7-10(6-5-9(12)8-20)22-13-4-2-1-3-11(13)14(21-22)15(17,18)19/h5-7H,1-4H2
InChIKeyNAZKFQHAKPYJJL-UHFFFAOYSA-N
XLogP3.78
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzonitrile (CID 69172515) is 2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzonitrile is N#Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1F.
What is the InChIKey of 2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzonitrile?
The InChIKey is NAZKFQHAKPYJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4N3/c16-12-7-10(6-5-9(12)8-20)22-13-4-2-1-3-11(13)14(21-22)15(17,18)19/h5-7H,1-4H2.
What are the key properties of 2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzonitrile?
2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzonitrile has a molecular weight of 309.27 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzonitrile is sourced from PubChem (CID 69172515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).