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

C18H17F3N4 — CID 71732743

IUPAC(2R)-4-(4-phenyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
SMILESN[C@@H](CCn1cc(-c2ccccc2)nn1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C18H17F3N4/c19-15-10-17(21)16(20)9-13(15)8-14(22)6-7-25-11-18(23-24-25)12-4-2-1-3-5-12/h1-5,9-11,14H,6-8,22H2/t14-/m0/s1
InChIKeyRIBLPXIKGUSTES-AWEZNQCLSA-N
MW346.36 g/mol
LogP3.32
Rot. Bonds6

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

(2R)-4-(4-phenyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine (PubChem CID 71732743) has the molecular formula C18H17F3N4 and a molecular weight of 346.36 g/mol. Its IUPAC name is (2R)-4-(4-phenyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine.

Molecular Properties

Compound Name(2R)-4-(4-phenyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
PubChem CID71732743
Molecular FormulaC18H17F3N4
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name(2R)-4-(4-phenyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
SMILESN[C@@H](CCn1cc(-c2ccccc2)nn1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C18H17F3N4/c19-15-10-17(21)16(20)9-13(15)8-14(22)6-7-25-11-18(23-24-25)12-4-2-1-3-5-12/h1-5,9-11,14H,6-8,22H2/t14-/m0/s1
InChIKeyRIBLPXIKGUSTES-AWEZNQCLSA-N
XLogP3.32
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 53.32
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-phenyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine?
The IUPAC name of (2R)-4-(4-phenyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine (CID 71732743) is (2R)-4-(4-phenyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine.
What is the SMILES notation for (2R)-4-(4-phenyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine?
The canonical SMILES for (2R)-4-(4-phenyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine is N[C@@H](CCn1cc(-c2ccccc2)nn1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (2R)-4-(4-phenyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine?
The InChIKey is RIBLPXIKGUSTES-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17F3N4/c19-15-10-17(21)16(20)9-13(15)8-14(22)6-7-25-11-18(23-24-25)12-4-2-1-3-5-12/h1-5,9-11,14H,6-8,22H2/t14-/m0/s1.
What are the key properties of (2R)-4-(4-phenyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine?
(2R)-4-(4-phenyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine has a molecular weight of 346.36 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-phenyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine is sourced from PubChem (CID 71732743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).