(4R)-4-(3-bromophenyl)-1,1,1-trifluoro-6-phenylhex-5-yn-2-one

C18H12BrF3O — CID 162539698

IUPAC(4R)-4-(3-bromophenyl)-1,1,1-trifluoro-6-phenylhex-5-yn-2-one
SMILESO=C(C[C@@H](C#Cc1ccccc1)c1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C18H12BrF3O/c19-16-8-4-7-14(11-16)15(12-17(23)18(20,21)22)10-9-13-5-2-1-3-6-13/h1-8,11,15H,12H2/t15-/m1/s1
InChIKeyNHRIVPZLJNTLEP-OAHLLOKOSA-N
MW381.19 g/mol
LogP5.11
Rot. Bonds3

About (4R)-4-(3-bromophenyl)-1,1,1-trifluoro-6-phenylhex-5-yn-2-one

(4R)-4-(3-bromophenyl)-1,1,1-trifluoro-6-phenylhex-5-yn-2-one (PubChem CID 162539698) has the molecular formula C18H12BrF3O and a molecular weight of 381.19 g/mol. Its IUPAC name is (4R)-4-(3-bromophenyl)-1,1,1-trifluoro-6-phenylhex-5-yn-2-one.

Molecular Properties

Compound Name(4R)-4-(3-bromophenyl)-1,1,1-trifluoro-6-phenylhex-5-yn-2-one
PubChem CID162539698
Molecular FormulaC18H12BrF3O
Molecular Weight381.19 g/mol
Exact Mass380.00
IUPAC Name(4R)-4-(3-bromophenyl)-1,1,1-trifluoro-6-phenylhex-5-yn-2-one
SMILESO=C(C[C@@H](C#Cc1ccccc1)c1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C18H12BrF3O/c19-16-8-4-7-14(11-16)15(12-17(23)18(20,21)22)10-9-13-5-2-1-3-6-13/h1-8,11,15H,12H2/t15-/m1/s1
InChIKeyNHRIVPZLJNTLEP-OAHLLOKOSA-N
XLogP5.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.19
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4R)-4-(3-bromophenyl)-1,1,1-trifluoro-6-phenylhex-5-yn-2-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)-6-(4-chlorophenyl)-1,1,1-trifluoro-4-phenylhex-5-yn-2-one
CID 162539706
1,1,1-trifluoro-4-phenylocta-5,7-diyn-2-one
CID 122379739
(4R)-1,1-difluoro-4,6-diphenylhex-5-yn-2-one
CID 134949108
3-(4-bromophenyl)-1,5-diphenylpent-4-yn-1-one
CID 71723905
N-methyl-3,5-diphenylpent-4-ynamide
CID 135041577
(5S,6S)-6-(3-bromophenyl)-1,1,1-trifluoro-5,6-dihydroxyhexan-2-one
CID 158949702
3-bromo-3-(3-bromophenyl)propanoic acid
CID 11150960
(3R)-6,6,6-trifluoro-5-oxo-3-phenylhexanoic acid
CID 11459617
(3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 11673188
N-[(1S)-1-(3-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 81381421
2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
CID 80996615
methyl 3-(3-bromophenyl)-3-phenylpropanoate
CID 166079744

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-bromophenyl)-1,1,1-trifluoro-6-phenylhex-5-yn-2-one?
The IUPAC name of (4R)-4-(3-bromophenyl)-1,1,1-trifluoro-6-phenylhex-5-yn-2-one (CID 162539698) is (4R)-4-(3-bromophenyl)-1,1,1-trifluoro-6-phenylhex-5-yn-2-one.
What is the SMILES notation for (4R)-4-(3-bromophenyl)-1,1,1-trifluoro-6-phenylhex-5-yn-2-one?
The canonical SMILES for (4R)-4-(3-bromophenyl)-1,1,1-trifluoro-6-phenylhex-5-yn-2-one is O=C(C[C@@H](C#Cc1ccccc1)c1cccc(Br)c1)C(F)(F)F.
What is the InChIKey of (4R)-4-(3-bromophenyl)-1,1,1-trifluoro-6-phenylhex-5-yn-2-one?
The InChIKey is NHRIVPZLJNTLEP-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H12BrF3O/c19-16-8-4-7-14(11-16)15(12-17(23)18(20,21)22)10-9-13-5-2-1-3-6-13/h1-8,11,15H,12H2/t15-/m1/s1.
What are the key properties of (4R)-4-(3-bromophenyl)-1,1,1-trifluoro-6-phenylhex-5-yn-2-one?
(4R)-4-(3-bromophenyl)-1,1,1-trifluoro-6-phenylhex-5-yn-2-one has a molecular weight of 381.19 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-bromophenyl)-1,1,1-trifluoro-6-phenylhex-5-yn-2-one is sourced from PubChem (CID 162539698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).