N-[(1R,2R)-1-[(1S)-1-(3-bromophenyl)but-3-enoxy]-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide

C21H21BrF3NO2 — CID 15737567

IUPACN-[(1R,2R)-1-[(1S)-1-(3-bromophenyl)but-3-enoxy]-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
SMILESC=CC[C@H](O[C@H](c1ccccc1)[C@@H](C)NC(=O)C(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C21H21BrF3NO2/c1-3-8-18(16-11-7-12-17(22)13-16)28-19(15-9-5-4-6-10-15)14(2)26-20(27)21(23,24)25/h3-7,9-14,18-19H,1,8H2,2H3,(H,26,27)/t14-,18+,19+/m1/s1
InChIKeyCBKBQFSHBIFVEM-CCKFTAQKSA-N
MW456.30 g/mol
LogP5.89
Rot. Bonds8

About N-[(1R,2R)-1-[(1S)-1-(3-bromophenyl)but-3-enoxy]-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide

N-[(1R,2R)-1-[(1S)-1-(3-bromophenyl)but-3-enoxy]-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 15737567) has the molecular formula C21H21BrF3NO2 and a molecular weight of 456.30 g/mol. Its IUPAC name is N-[(1R,2R)-1-[(1S)-1-(3-bromophenyl)but-3-enoxy]-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1R,2R)-1-[(1S)-1-(3-bromophenyl)but-3-enoxy]-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID15737567
Molecular FormulaC21H21BrF3NO2
Molecular Weight456.30 g/mol
Exact Mass455.07
IUPAC NameN-[(1R,2R)-1-[(1S)-1-(3-bromophenyl)but-3-enoxy]-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
SMILESC=CC[C@H](O[C@H](c1ccccc1)[C@@H](C)NC(=O)C(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C21H21BrF3NO2/c1-3-8-18(16-11-7-12-17(22)13-16)28-19(15-9-5-4-6-10-15)14(2)26-20(27)21(23,24)25/h3-7,9-14,18-19H,1,8H2,2H3,(H,26,27)/t14-,18+,19+/m1/s1
InChIKeyCBKBQFSHBIFVEM-CCKFTAQKSA-N
XLogP5.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.30
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-[(1S)-1-(3-bromophenyl)but-3-enoxy]-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1R,2R)-1-[(1S)-1-(3-bromophenyl)but-3-enoxy]-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide (CID 15737567) is N-[(1R,2R)-1-[(1S)-1-(3-bromophenyl)but-3-enoxy]-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1R,2R)-1-[(1S)-1-(3-bromophenyl)but-3-enoxy]-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1R,2R)-1-[(1S)-1-(3-bromophenyl)but-3-enoxy]-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide is C=CC[C@H](O[C@H](c1ccccc1)[C@@H](C)NC(=O)C(F)(F)F)c1cccc(Br)c1.
What is the InChIKey of N-[(1R,2R)-1-[(1S)-1-(3-bromophenyl)but-3-enoxy]-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is CBKBQFSHBIFVEM-CCKFTAQKSA-N. The full InChI is InChI=1S/C21H21BrF3NO2/c1-3-8-18(16-11-7-12-17(22)13-16)28-19(15-9-5-4-6-10-15)14(2)26-20(27)21(23,24)25/h3-7,9-14,18-19H,1,8H2,2H3,(H,26,27)/t14-,18+,19+/m1/s1.
What are the key properties of N-[(1R,2R)-1-[(1S)-1-(3-bromophenyl)but-3-enoxy]-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
N-[(1R,2R)-1-[(1S)-1-(3-bromophenyl)but-3-enoxy]-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 456.30 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1-[(1S)-1-(3-bromophenyl)but-3-enoxy]-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 15737567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).