(2R)-1-(2,3,3a,4-tetrahydro-1H-indazol-4-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine

C12H18F3N3 — CID 170728245

IUPAC(2R)-1-(2,3,3a,4-tetrahydro-1H-indazol-4-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine
SMILESC[C@H](CC1C=CC=C2NNCC21)NCC(F)(F)F
InChIInChI=1S/C12H18F3N3/c1-8(16-7-12(13,14)15)5-9-3-2-4-11-10(9)6-17-18-11/h2-4,8-10,16-18H,5-7H2,1H3/t8-,9?,10?/m1/s1
InChIKeyDJJYRNARGFSSPF-XNWIYYODSA-N
MW261.29 g/mol
LogP1.71
Rot. Bonds4

About (2R)-1-(2,3,3a,4-tetrahydro-1H-indazol-4-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine

(2R)-1-(2,3,3a,4-tetrahydro-1H-indazol-4-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine (PubChem CID 170728245) has the molecular formula C12H18F3N3 and a molecular weight of 261.29 g/mol. Its IUPAC name is (2R)-1-(2,3,3a,4-tetrahydro-1H-indazol-4-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine.

Molecular Properties

Compound Name(2R)-1-(2,3,3a,4-tetrahydro-1H-indazol-4-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine
PubChem CID170728245
Molecular FormulaC12H18F3N3
Molecular Weight261.29 g/mol
Exact Mass261.15
IUPAC Name(2R)-1-(2,3,3a,4-tetrahydro-1H-indazol-4-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine
SMILESC[C@H](CC1C=CC=C2NNCC21)NCC(F)(F)F
InChIInChI=1S/C12H18F3N3/c1-8(16-7-12(13,14)15)5-9-3-2-4-11-10(9)6-17-18-11/h2-4,8-10,16-18H,5-7H2,1H3/t8-,9?,10?/m1/s1
InChIKeyDJJYRNARGFSSPF-XNWIYYODSA-N
XLogP1.71
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-butyl-2,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1H-benzotriazole
CID 138535118
(Z)-1-hydrazinyl-1-[4-methyl-5-(trifluoromethyl)-3a,4-dihydro-1H-indol-3-yl]prop-1-en-2-amine
CID 170147623
4,5,12-Triazatricyclo[6.3.1.02,6]dodeca-7,9-diene
CID 68529864
2-(2,3,3a,4-tetrahydro-1H-indol-3-yl)ethylhydrazine
CID 118549024

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,3,3a,4-tetrahydro-1H-indazol-4-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine?
The IUPAC name of (2R)-1-(2,3,3a,4-tetrahydro-1H-indazol-4-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine (CID 170728245) is (2R)-1-(2,3,3a,4-tetrahydro-1H-indazol-4-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine.
What is the SMILES notation for (2R)-1-(2,3,3a,4-tetrahydro-1H-indazol-4-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine?
The canonical SMILES for (2R)-1-(2,3,3a,4-tetrahydro-1H-indazol-4-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine is C[C@H](CC1C=CC=C2NNCC21)NCC(F)(F)F.
What is the InChIKey of (2R)-1-(2,3,3a,4-tetrahydro-1H-indazol-4-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine?
The InChIKey is DJJYRNARGFSSPF-XNWIYYODSA-N. The full InChI is InChI=1S/C12H18F3N3/c1-8(16-7-12(13,14)15)5-9-3-2-4-11-10(9)6-17-18-11/h2-4,8-10,16-18H,5-7H2,1H3/t8-,9?,10?/m1/s1.
What are the key properties of (2R)-1-(2,3,3a,4-tetrahydro-1H-indazol-4-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine?
(2R)-1-(2,3,3a,4-tetrahydro-1H-indazol-4-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine has a molecular weight of 261.29 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,3,3a,4-tetrahydro-1H-indazol-4-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine is sourced from PubChem (CID 170728245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).