(2R)-4-(4-methyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine

C13H15F3N4 — CID 147962139

IUPAC(2R)-4-(4-methyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
SMILESCc1cn(CC[C@H](N)Cc2cc(F)c(F)cc2F)nn1
InChIInChI=1S/C13H15F3N4/c1-8-7-20(19-18-8)3-2-10(17)4-9-5-12(15)13(16)6-11(9)14/h5-7,10H,2-4,17H2,1H3/t10-/m0/s1
InChIKeyIPRQWUPREWHYOE-JTQLQIEISA-N
MW284.29 g/mol
LogP1.96
Rot. Bonds5

About (2R)-4-(4-methyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine

(2R)-4-(4-methyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine (PubChem CID 147962139) has the molecular formula C13H15F3N4 and a molecular weight of 284.29 g/mol. Its IUPAC name is (2R)-4-(4-methyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine.

Molecular Properties

Compound Name(2R)-4-(4-methyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
PubChem CID147962139
Molecular FormulaC13H15F3N4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name(2R)-4-(4-methyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
SMILESCc1cn(CC[C@H](N)Cc2cc(F)c(F)cc2F)nn1
InChIInChI=1S/C13H15F3N4/c1-8-7-20(19-18-8)3-2-10(17)4-9-5-12(15)13(16)6-11(9)14/h5-7,10H,2-4,17H2,1H3/t10-/m0/s1
InChIKeyIPRQWUPREWHYOE-JTQLQIEISA-N
XLogP1.96
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-(triazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
CID 149501863
1-Benzyl-4-hexyl-triazole
CID 54772019
(2R)-4-(4-tert-butyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
CID 149481187
1-Benzyl-4-decyl-1H-1,2,3-triazole
CID 46204132
1-Benzyl-4-octyl-triazole
CID 10423341
1-Ethyl-4-phenyltriazole
CID 22944458
1-Benzyl-4-butyl-1H-1,2,3-triazole
CID 24887144
1-Butyl-4-phenyltriazole
CID 45378439
1-Benzyl-4-heptyltriazole
CID 54772020
2-[1-[(3,5-Ditert-butylphenyl)methyl]triazol-4-yl]ethanamine;hydrochloride
CID 137642717
1-Benzyl-4-propyl-1H-1,2,3-triazole
CID 16063410
N-methyl-1-[1-[1-(3-phenylbutyl)piperidin-4-yl]triazol-4-yl]methanamine
CID 46994406

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-methyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine?
The IUPAC name of (2R)-4-(4-methyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine (CID 147962139) is (2R)-4-(4-methyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine.
What is the SMILES notation for (2R)-4-(4-methyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine?
The canonical SMILES for (2R)-4-(4-methyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine is Cc1cn(CC[C@H](N)Cc2cc(F)c(F)cc2F)nn1.
What is the InChIKey of (2R)-4-(4-methyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine?
The InChIKey is IPRQWUPREWHYOE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15F3N4/c1-8-7-20(19-18-8)3-2-10(17)4-9-5-12(15)13(16)6-11(9)14/h5-7,10H,2-4,17H2,1H3/t10-/m0/s1.
What are the key properties of (2R)-4-(4-methyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine?
(2R)-4-(4-methyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine has a molecular weight of 284.29 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-methyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine is sourced from PubChem (CID 147962139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).