N-[4-(2-bromo-3-methylbutanoyl)phenyl]-2,2,2-trifluoroacetamide

C13H13BrF3NO2 — CID 82258917

IUPACN-[4-(2-bromo-3-methylbutanoyl)phenyl]-2,2,2-trifluoroacetamide
SMILESCC(C)C(Br)C(=O)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H13BrF3NO2/c1-7(2)10(14)11(19)8-3-5-9(6-4-8)18-12(20)13(15,16)17/h3-7,10H,1-2H3,(H,18,20)
InChIKeyFRMSWWVKXZQONJ-UHFFFAOYSA-N
MW352.15 g/mol
LogP3.79
Rot. Bonds4

About N-[4-(2-bromo-3-methylbutanoyl)phenyl]-2,2,2-trifluoroacetamide

N-[4-(2-bromo-3-methylbutanoyl)phenyl]-2,2,2-trifluoroacetamide (PubChem CID 82258917) has the molecular formula C13H13BrF3NO2 and a molecular weight of 352.15 g/mol. Its IUPAC name is N-[4-(2-bromo-3-methylbutanoyl)phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-(2-bromo-3-methylbutanoyl)phenyl]-2,2,2-trifluoroacetamide
PubChem CID82258917
Molecular FormulaC13H13BrF3NO2
Molecular Weight352.15 g/mol
Exact Mass351.01
IUPAC NameN-[4-(2-bromo-3-methylbutanoyl)phenyl]-2,2,2-trifluoroacetamide
SMILESCC(C)C(Br)C(=O)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H13BrF3NO2/c1-7(2)10(14)11(19)8-3-5-9(6-4-8)18-12(20)13(15,16)17/h3-7,10H,1-2H3,(H,18,20)
InChIKeyFRMSWWVKXZQONJ-UHFFFAOYSA-N
XLogP3.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.15
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetamide
CID 5013683
[4-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid
CID 18543052
N-[4-(2-bromobutyl)phenyl]-2,2,2-trifluoroacetamide
CID 82259344
N-[4-(difluoromethyl)phenyl]-2,2,2-trifluoroacetamide
CID 130770723
2,2,2-trifluoro-N-[4-[(propan-2-ylamino)methyl]phenyl]acetamide
CID 15498276
4-[(2,2,2-trifluoroacetyl)amino]phenolate
CID 171407160
2-methyl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
CID 108933208
4-bromo-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 3413334
2,3-difluoro-3-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoic acid
CID 71391668
2,2,2-trifluoro-N-[4-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]phenyl]acetamide
CID 3688505
N-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]phenyl]acetamide
CID 103309343
2-methoxyethyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 19169299

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromo-3-methylbutanoyl)phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-(2-bromo-3-methylbutanoyl)phenyl]-2,2,2-trifluoroacetamide (CID 82258917) is N-[4-(2-bromo-3-methylbutanoyl)phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-(2-bromo-3-methylbutanoyl)phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-(2-bromo-3-methylbutanoyl)phenyl]-2,2,2-trifluoroacetamide is CC(C)C(Br)C(=O)c1ccc(NC(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[4-(2-bromo-3-methylbutanoyl)phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is FRMSWWVKXZQONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO2/c1-7(2)10(14)11(19)8-3-5-9(6-4-8)18-12(20)13(15,16)17/h3-7,10H,1-2H3,(H,18,20).
What are the key properties of N-[4-(2-bromo-3-methylbutanoyl)phenyl]-2,2,2-trifluoroacetamide?
N-[4-(2-bromo-3-methylbutanoyl)phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 352.15 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromo-3-methylbutanoyl)phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 82258917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).