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

C16H21F3N4 — CID 149481187

IUPAC(2R)-4-(4-tert-butyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
SMILESCC(C)(C)c1cn(CC[C@H](N)Cc2cc(F)c(F)cc2F)nn1
InChIInChI=1S/C16H21F3N4/c1-16(2,3)15-9-23(22-21-15)5-4-11(20)6-10-7-13(18)14(19)8-12(10)17/h7-9,11H,4-6,20H2,1-3H3/t11-/m0/s1
InChIKeyZDHBNPVLNBSVNE-NSHDSACASA-N
MW326.37 g/mol
LogP2.95
Rot. Bonds5

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

(2R)-4-(4-tert-butyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine (PubChem CID 149481187) has the molecular formula C16H21F3N4 and a molecular weight of 326.37 g/mol. Its IUPAC name is (2R)-4-(4-tert-butyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine.

Molecular Properties

Compound Name(2R)-4-(4-tert-butyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
PubChem CID149481187
Molecular FormulaC16H21F3N4
Molecular Weight326.37 g/mol
Exact Mass326.17
IUPAC Name(2R)-4-(4-tert-butyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
SMILESCC(C)(C)c1cn(CC[C@H](N)Cc2cc(F)c(F)cc2F)nn1
InChIInChI=1S/C16H21F3N4/c1-16(2,3)15-9-23(22-21-15)5-4-11(20)6-10-7-13(18)14(19)8-12(10)17/h7-9,11H,4-6,20H2,1-3H3/t11-/m0/s1
InChIKeyZDHBNPVLNBSVNE-NSHDSACASA-N
XLogP2.95
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.95
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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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-tert-butyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine?
The IUPAC name of (2R)-4-(4-tert-butyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine (CID 149481187) is (2R)-4-(4-tert-butyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine.
What is the SMILES notation for (2R)-4-(4-tert-butyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine?
The canonical SMILES for (2R)-4-(4-tert-butyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine is CC(C)(C)c1cn(CC[C@H](N)Cc2cc(F)c(F)cc2F)nn1.
What is the InChIKey of (2R)-4-(4-tert-butyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine?
The InChIKey is ZDHBNPVLNBSVNE-NSHDSACASA-N. The full InChI is InChI=1S/C16H21F3N4/c1-16(2,3)15-9-23(22-21-15)5-4-11(20)6-10-7-13(18)14(19)8-12(10)17/h7-9,11H,4-6,20H2,1-3H3/t11-/m0/s1.
What are the key properties of (2R)-4-(4-tert-butyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine?
(2R)-4-(4-tert-butyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine has a molecular weight of 326.37 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-tert-butyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine is sourced from PubChem (CID 149481187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).