N-[(4-bromo-2,6-diphenylphenyl)methyl]-2,2,2-trifluoroacetamide

C21H15BrF3NO — CID 101424449

IUPACN-[(4-bromo-2,6-diphenylphenyl)methyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCc1c(-c2ccccc2)cc(Br)cc1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H15BrF3NO/c22-16-11-17(14-7-3-1-4-8-14)19(13-26-20(27)21(23,24)25)18(12-16)15-9-5-2-6-10-15/h1-12H,13H2,(H,26,27)
InChIKeyXBSDFVLNFWVILP-UHFFFAOYSA-N
MW434.26 g/mol
LogP5.96
Rot. Bonds4

About N-[(4-bromo-2,6-diphenylphenyl)methyl]-2,2,2-trifluoroacetamide

N-[(4-bromo-2,6-diphenylphenyl)methyl]-2,2,2-trifluoroacetamide (PubChem CID 101424449) has the molecular formula C21H15BrF3NO and a molecular weight of 434.26 g/mol. Its IUPAC name is N-[(4-bromo-2,6-diphenylphenyl)methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(4-bromo-2,6-diphenylphenyl)methyl]-2,2,2-trifluoroacetamide
PubChem CID101424449
Molecular FormulaC21H15BrF3NO
Molecular Weight434.26 g/mol
Exact Mass433.03
IUPAC NameN-[(4-bromo-2,6-diphenylphenyl)methyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCc1c(-c2ccccc2)cc(Br)cc1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H15BrF3NO/c22-16-11-17(14-7-3-1-4-8-14)19(13-26-20(27)21(23,24)25)18(12-16)15-9-5-2-6-10-15/h1-12H,13H2,(H,26,27)
InChIKeyXBSDFVLNFWVILP-UHFFFAOYSA-N
XLogP5.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.26
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(S)-(3-bromophenyl)-[(1R)-2-phenylcyclohex-2-en-1-yl]methyl]-2,2,2-trifluoroacetamide
CID 49859520
N-[(R)-(3-bromophenyl)-[(1R)-2-phenylcyclohex-2-en-1-yl]methyl]-2,2,2-trifluoroacetamide
CID 139114380
N-(4-bromo-2-methylphenethyl)-2,2,2-trifluoroacetamide
CID 18414351
(E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-naphthalen-2-ylethyl]prop-2-enamide
CID 20744216
N-[2-(2-bromonaphthalen-1-yl)ethyl]-2,2,2-trifluoroacetamide
CID 21917210
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-bromophenyl)benzamide
CID 54055088
N-[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,2,2-trifluoroacetamide
CID 54091203
1-(5'-Bromospiro[pyrrolidine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene]-1-yl)-2,2,2-trifluoroethanone
CID 54144648
N-benzyl-2-[(3E)-3-[(4-bromophenyl)methylidene]-6-fluoroinden-1-yl]acetamide
CID 57563318
N-benzyl-4-bromo-2-(trifluoromethyl)benzamide
CID 67173765
N-[(4-bromonaphthalen-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 67187033
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2-cyclopropylacetamide
CID 67194016

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2,6-diphenylphenyl)methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(4-bromo-2,6-diphenylphenyl)methyl]-2,2,2-trifluoroacetamide (CID 101424449) is N-[(4-bromo-2,6-diphenylphenyl)methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(4-bromo-2,6-diphenylphenyl)methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(4-bromo-2,6-diphenylphenyl)methyl]-2,2,2-trifluoroacetamide is O=C(NCc1c(-c2ccccc2)cc(Br)cc1-c1ccccc1)C(F)(F)F.
What is the InChIKey of N-[(4-bromo-2,6-diphenylphenyl)methyl]-2,2,2-trifluoroacetamide?
The InChIKey is XBSDFVLNFWVILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF3NO/c22-16-11-17(14-7-3-1-4-8-14)19(13-26-20(27)21(23,24)25)18(12-16)15-9-5-2-6-10-15/h1-12H,13H2,(H,26,27).
What are the key properties of N-[(4-bromo-2,6-diphenylphenyl)methyl]-2,2,2-trifluoroacetamide?
N-[(4-bromo-2,6-diphenylphenyl)methyl]-2,2,2-trifluoroacetamide has a molecular weight of 434.26 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2,6-diphenylphenyl)methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 101424449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).