(4R)-4-(4-bromophenyl)-6-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylhexan-3-one

C16H22BrF2NO2 — CID 135131765

IUPAC(4R)-4-(4-bromophenyl)-6-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylhexan-3-one
SMILESCC(C)C(=O)C(CCNCC(O)C(F)F)c1ccc(Br)cc1
InChIInChI=1S/C16H22BrF2NO2/c1-10(2)15(22)13(11-3-5-12(17)6-4-11)7-8-20-9-14(21)16(18)19/h3-6,10,13-14,16,20-21H,7-9H2,1-2H3
InChIKeyIXDMOXSLBHKRGE-UHFFFAOYSA-N
MW378.26 g/mol
LogP3.36
Rot. Bonds9

About (4R)-4-(4-bromophenyl)-6-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylhexan-3-one

(4R)-4-(4-bromophenyl)-6-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylhexan-3-one (PubChem CID 135131765) has the molecular formula C16H22BrF2NO2 and a molecular weight of 378.26 g/mol. Its IUPAC name is (4R)-4-(4-bromophenyl)-6-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylhexan-3-one.

Molecular Properties

Compound Name(4R)-4-(4-bromophenyl)-6-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylhexan-3-one
PubChem CID135131765
Molecular FormulaC16H22BrF2NO2
Molecular Weight378.26 g/mol
Exact Mass377.08
IUPAC Name(4R)-4-(4-bromophenyl)-6-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylhexan-3-one
SMILESCC(C)C(=O)C(CCNCC(O)C(F)F)c1ccc(Br)cc1
InChIInChI=1S/C16H22BrF2NO2/c1-10(2)15(22)13(11-3-5-12(17)6-4-11)7-8-20-9-14(21)16(18)19/h3-6,10,13-14,16,20-21H,7-9H2,1-2H3
InChIKeyIXDMOXSLBHKRGE-UHFFFAOYSA-N
XLogP3.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R)-4-(4-bromophenyl)-6-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylhexan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one
CID 59670684
(2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one
CID 59670800
(2S)-2-(4-bromo-3-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one
CID 59670865
(3R)-3-(4-bromophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentan-2-one
CID 66767850
(2R)-2-(4-bromophenyl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanamide
CID 70640459
3-[[(3S)-3-(4-bromophenyl)-5-methyl-4-methylidenehexyl]amino]-1,1,1-trifluoropropan-2-ol
CID 121380488
3-(4-Bromophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentan-2-one;methane
CID 143607097
(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxo-N-(2-oxopropyl)pentanamide
CID 147995480
(2R)-2-benzyl-5-(4-bromo-2-fluorophenyl)-N-(2-hydroxyethyl)-4-oxopentanamide
CID 149114251
2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid
CID 149186904
(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-N-(2-hydroxyethyl)-4-oxopentanamide
CID 158814442
3-(4-Bromophenyl)-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentan-2-one
CID 77228859

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-bromophenyl)-6-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylhexan-3-one?
The IUPAC name of (4R)-4-(4-bromophenyl)-6-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylhexan-3-one (CID 135131765) is (4R)-4-(4-bromophenyl)-6-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylhexan-3-one.
What is the SMILES notation for (4R)-4-(4-bromophenyl)-6-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylhexan-3-one?
The canonical SMILES for (4R)-4-(4-bromophenyl)-6-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylhexan-3-one is CC(C)C(=O)C(CCNCC(O)C(F)F)c1ccc(Br)cc1.
What is the InChIKey of (4R)-4-(4-bromophenyl)-6-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylhexan-3-one?
The InChIKey is IXDMOXSLBHKRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrF2NO2/c1-10(2)15(22)13(11-3-5-12(17)6-4-11)7-8-20-9-14(21)16(18)19/h3-6,10,13-14,16,20-21H,7-9H2,1-2H3.
What are the key properties of (4R)-4-(4-bromophenyl)-6-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylhexan-3-one?
(4R)-4-(4-bromophenyl)-6-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylhexan-3-one has a molecular weight of 378.26 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-bromophenyl)-6-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylhexan-3-one is sourced from PubChem (CID 135131765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).