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

C12H14F3N3O — CID 82591984

IUPAC2-[1-(2-hydroxyethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile
SMILESN#CCC1CCCc2c1c(C(F)(F)F)nn2CCO
InChIInChI=1S/C12H14F3N3O/c13-12(14,15)11-10-8(4-5-16)2-1-3-9(10)18(17-11)6-7-19/h8,19H,1-4,6-7H2
InChIKeyWBILEEXBDPAJBX-UHFFFAOYSA-N
MW273.26 g/mol
LogP2.23
Rot. Bonds3

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

2-[1-(2-hydroxyethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile (PubChem CID 82591984) has the molecular formula C12H14F3N3O and a molecular weight of 273.26 g/mol. Its IUPAC name is 2-[1-(2-hydroxyethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-hydroxyethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile
PubChem CID82591984
Molecular FormulaC12H14F3N3O
Molecular Weight273.26 g/mol
Exact Mass273.11
IUPAC Name2-[1-(2-hydroxyethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile
SMILESN#CCC1CCCc2c1c(C(F)(F)F)nn2CCO
InChIInChI=1S/C12H14F3N3O/c13-12(14,15)11-10-8(4-5-16)2-1-3-9(10)18(17-11)6-7-19/h8,19H,1-4,6-7H2
InChIKeyWBILEEXBDPAJBX-UHFFFAOYSA-N
XLogP2.23
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid
CID 788039
3-(3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)propanenitrile
CID 19576796
2-(3-(difluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetic acid
CID 165740424
4-Methyl-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
CID 90162136
1,4-Dimethyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
CID 90167823
1-Ethyl-4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
CID 118357696
3,4-Dimethyl-1-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazole
CID 141267751
2-[3-(Difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]ethane-1,1-diol
CID 144506077
4-[(4S)-5,5-difluoro-4-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-indazol-1-yl]-2-methylbutanenitrile
CID 168250508
3-(3-(Trifluoromethyl)-4,5,6,7-tetrahydro-2H-indazol-2-yl)propanenitrile
CID 19576657
3-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-2H-indazol-2-yl]butanenitrile
CID 19576697
2-Methyl-3-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-2H-indazol-2-yl)propanenitrile
CID 19576719

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile?
The IUPAC name of 2-[1-(2-hydroxyethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile (CID 82591984) is 2-[1-(2-hydroxyethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2-hydroxyethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(2-hydroxyethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile is N#CCC1CCCc2c1c(C(F)(F)F)nn2CCO.
What is the InChIKey of 2-[1-(2-hydroxyethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile?
The InChIKey is WBILEEXBDPAJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O/c13-12(14,15)11-10-8(4-5-16)2-1-3-9(10)18(17-11)6-7-19/h8,19H,1-4,6-7H2.
What are the key properties of 2-[1-(2-hydroxyethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile?
2-[1-(2-hydroxyethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile has a molecular weight of 273.26 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile is sourced from PubChem (CID 82591984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).