2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

C12H12BrF4NO — CID 118957276

IUPAC2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
SMILESC[C@H](N(Cc1ccc(F)cc1)C(=O)CBr)C(F)(F)F
InChIInChI=1S/C12H12BrF4NO/c1-8(12(15,16)17)18(11(19)6-13)7-9-2-4-10(14)5-3-9/h2-5,8H,6-7H2,1H3/t8-/m0/s1
InChIKeyFABWVULTPLISJB-QMMMGPOBSA-N
MW342.13 g/mol
LogP3.50
Rot. Bonds4

About 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (PubChem CID 118957276) has the molecular formula C12H12BrF4NO and a molecular weight of 342.13 g/mol. Its IUPAC name is 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
PubChem CID118957276
Molecular FormulaC12H12BrF4NO
Molecular Weight342.13 g/mol
Exact Mass341.00
IUPAC Name2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
SMILESC[C@H](N(Cc1ccc(F)cc1)C(=O)CBr)C(F)(F)F
InChIInChI=1S/C12H12BrF4NO/c1-8(12(15,16)17)18(11(19)6-13)7-9-2-4-10(14)5-3-9/h2-5,8H,6-7H2,1H3/t8-/m0/s1
InChIKeyFABWVULTPLISJB-QMMMGPOBSA-N
XLogP3.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.13
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Tebutam
CID 92299
N-benzyl-2,2,2-trifluoro-N-methylacetamide
CID 563406
1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl]ethan-1-one
CID 10357373
N-[(2,4-difluorophenyl)methyl]-N,2,2-trimethylbutanamide
CID 121446757
N-[(2,3-difluorophenyl)methyl]-N,2,2-trimethylbutanamide
CID 121446778
N-[(2,5-difluorophenyl)methyl]-N,2,2-trimethylbutanamide
CID 121446783
N,2,2-Trimethyl-N-[(2,3,5-trifluorophenyl)methyl]propanamide
CID 121446878
2,2,2-trifluoro-N-(1-phenylethyl)acetamide
CID 529470
N-benzyl-2-bromo-N-methylacetamide
CID 150681
N-benzyl-N-methylacetamide
CID 4578210
N-Trifluoroacetyldeoxyephedrine
CID 4601088
N-Methyl-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
CID 22660933

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The IUPAC name of 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (CID 118957276) is 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.
What is the SMILES notation for 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The canonical SMILES for 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide is C[C@H](N(Cc1ccc(F)cc1)C(=O)CBr)C(F)(F)F.
What is the InChIKey of 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The InChIKey is FABWVULTPLISJB-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12BrF4NO/c1-8(12(15,16)17)18(11(19)6-13)7-9-2-4-10(14)5-3-9/h2-5,8H,6-7H2,1H3/t8-/m0/s1.
What are the key properties of 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide has a molecular weight of 342.13 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-fluorophenyl)methyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide is sourced from PubChem (CID 118957276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).