(4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one

C16H21BrF3NO2 — CID 59670684

IUPAC(4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one
SMILESCC(C)C(=O)C(CCNCC(O)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C16H21BrF3NO2/c1-10(2)15(23)13(11-3-5-12(17)6-4-11)7-8-21-9-14(22)16(18,19)20/h3-6,10,13-14,21-22H,7-9H2,1-2H3
InChIKeyHVASWPZTDOXZTQ-UHFFFAOYSA-N
MW396.25 g/mol
LogP3.66
Rot. Bonds8

About (4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one

(4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one (PubChem CID 59670684) has the molecular formula C16H21BrF3NO2 and a molecular weight of 396.25 g/mol. Its IUPAC name is (4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one.

Molecular Properties

Compound Name(4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one
PubChem CID59670684
Molecular FormulaC16H21BrF3NO2
Molecular Weight396.25 g/mol
Exact Mass395.07
IUPAC Name(4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one
SMILESCC(C)C(=O)C(CCNCC(O)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C16H21BrF3NO2/c1-10(2)15(23)13(11-3-5-12(17)6-4-11)7-8-21-9-14(22)16(18,19)20/h3-6,10,13-14,21-22H,7-9H2,1-2H3
InChIKeyHVASWPZTDOXZTQ-UHFFFAOYSA-N
XLogP3.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one?
The IUPAC name of (4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one (CID 59670684) is (4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one.
What is the SMILES notation for (4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one?
The canonical SMILES for (4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one is CC(C)C(=O)C(CCNCC(O)C(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of (4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one?
The InChIKey is HVASWPZTDOXZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrF3NO2/c1-10(2)15(23)13(11-3-5-12(17)6-4-11)7-8-21-9-14(22)16(18,19)20/h3-6,10,13-14,21-22H,7-9H2,1-2H3.
What are the key properties of (4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one?
(4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one has a molecular weight of 396.25 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one is sourced from PubChem (CID 59670684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).