(5S)-6-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-5-methylhexan-2-one

C23H24BrClF3NO — CID 167247646

IUPAC(5S)-6-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-5-methylhexan-2-one
SMILESCC(=O)CC[C@H](C)CNCc1ccc(C(F)(F)F)c(/C=C/c2cccc(Br)c2Cl)c1
InChIInChI=1S/C23H24BrClF3NO/c1-15(6-7-16(2)30)13-29-14-17-8-11-20(23(26,27)28)19(12-17)10-9-18-4-3-5-21(24)22(18)25/h3-5,8-12,15,29H,6-7,13-14H2,1-2H3/b10-9+/t15-/m0/s1
InChIKeyXFYWXGBUYRMSNO-FEAKQIBJSA-N
MW502.80 g/mol
LogP7.39
Rot. Bonds9

About (5S)-6-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-5-methylhexan-2-one

(5S)-6-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-5-methylhexan-2-one (PubChem CID 167247646) has the molecular formula C23H24BrClF3NO and a molecular weight of 502.80 g/mol. Its IUPAC name is (5S)-6-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-5-methylhexan-2-one.

Molecular Properties

Compound Name(5S)-6-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-5-methylhexan-2-one
PubChem CID167247646
Molecular FormulaC23H24BrClF3NO
Molecular Weight502.80 g/mol
Exact Mass501.07
IUPAC Name(5S)-6-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-5-methylhexan-2-one
SMILESCC(=O)CC[C@H](C)CNCc1ccc(C(F)(F)F)c(/C=C/c2cccc(Br)c2Cl)c1
InChIInChI=1S/C23H24BrClF3NO/c1-15(6-7-16(2)30)13-29-14-17-8-11-20(23(26,27)28)19(12-17)10-9-18-4-3-5-21(24)22(18)25/h3-5,8-12,15,29H,6-7,13-14H2,1-2H3/b10-9+/t15-/m0/s1
InChIKeyXFYWXGBUYRMSNO-FEAKQIBJSA-N
XLogP7.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.80
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-[[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-2-one
CID 166151495
[2-chloro-3-[(E)-2-[5-[[(2-methyl-5-oxohexyl)amino]methyl]-2-(trifluoromethyl)phenyl]ethenyl]phenyl]boronic acid
CID 174029130
5-[[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-2-one
CID 175365231
5-[[[3-[2-(3-Bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-2-one
CID 175365233
N-[(3-bromo-2-chlorophenyl)-(4-fluoro-2,6-dimethylphenyl)methyl]ethanamine
CID 106878302
1-(3-bromo-2-chlorophenyl)-1-(2-fluoro-4,6-dimethylphenyl)-N-methylmethanamine
CID 106883582
N-[(3-bromo-2-chlorophenyl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine
CID 106883673
N-[(3-bromo-2-chlorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine
CID 104357052
N-[(3-bromo-2-chlorophenyl)-(2,4-dimethylphenyl)methyl]ethanamine
CID 104357063
N-[(3-bromo-2-chlorophenyl)-(2,5-dimethylphenyl)methyl]ethanamine
CID 104357068
N-[(3-bromo-2-chlorophenyl)-(2,4,6-trimethylphenyl)methyl]ethanamine
CID 104357070
N-[(3-bromo-2-chlorophenyl)-(3,4-dimethylphenyl)methyl]propan-1-amine
CID 104357084

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-5-methylhexan-2-one?
The IUPAC name of (5S)-6-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-5-methylhexan-2-one (CID 167247646) is (5S)-6-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-5-methylhexan-2-one.
What is the SMILES notation for (5S)-6-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-5-methylhexan-2-one?
The canonical SMILES for (5S)-6-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-5-methylhexan-2-one is CC(=O)CC[C@H](C)CNCc1ccc(C(F)(F)F)c(/C=C/c2cccc(Br)c2Cl)c1.
What is the InChIKey of (5S)-6-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-5-methylhexan-2-one?
The InChIKey is XFYWXGBUYRMSNO-FEAKQIBJSA-N. The full InChI is InChI=1S/C23H24BrClF3NO/c1-15(6-7-16(2)30)13-29-14-17-8-11-20(23(26,27)28)19(12-17)10-9-18-4-3-5-21(24)22(18)25/h3-5,8-12,15,29H,6-7,13-14H2,1-2H3/b10-9+/t15-/m0/s1.
What are the key properties of (5S)-6-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-5-methylhexan-2-one?
(5S)-6-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-5-methylhexan-2-one has a molecular weight of 502.80 g/mol, XLogP of 7.39, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-5-methylhexan-2-one is sourced from PubChem (CID 167247646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).