3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]butanenitrile

C12H14F3N3 — CID 19576697

IUPAC3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]butanenitrile
SMILESCC(CC#N)n1nc2c(c1C(F)(F)F)CCCC2
InChIInChI=1S/C12H14F3N3/c1-8(6-7-16)18-11(12(13,14)15)9-4-2-3-5-10(9)17-18/h8H,2-6H2,1H3
InChIKeyAYSPXLZWTUNSRM-UHFFFAOYSA-N
MW257.26 g/mol
LogP3.26
Rot. Bonds2

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

3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]butanenitrile (PubChem CID 19576697) has the molecular formula C12H14F3N3 and a molecular weight of 257.26 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]butanenitrile.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]butanenitrile
PubChem CID19576697
Molecular FormulaC12H14F3N3
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]butanenitrile
SMILESCC(CC#N)n1nc2c(c1C(F)(F)F)CCCC2
InChIInChI=1S/C12H14F3N3/c1-8(6-7-16)18-11(12(13,14)15)9-4-2-3-5-10(9)17-18/h8H,2-6H2,1H3
InChIKeyAYSPXLZWTUNSRM-UHFFFAOYSA-N
XLogP3.26
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]butanenitrile?
The IUPAC name of 3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]butanenitrile (CID 19576697) is 3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]butanenitrile.
What is the SMILES notation for 3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]butanenitrile?
The canonical SMILES for 3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]butanenitrile is CC(CC#N)n1nc2c(c1C(F)(F)F)CCCC2.
What is the InChIKey of 3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]butanenitrile?
The InChIKey is AYSPXLZWTUNSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3/c1-8(6-7-16)18-11(12(13,14)15)9-4-2-3-5-10(9)17-18/h8H,2-6H2,1H3.
What are the key properties of 3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]butanenitrile?
3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]butanenitrile has a molecular weight of 257.26 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]butanenitrile is sourced from PubChem (CID 19576697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).