2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)-N-(3,4,5-trimethylphenyl)propanamide

C13H12BrF6NO — CID 71672512

IUPAC2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)-N-(3,4,5-trimethylphenyl)propanamide
SMILESCc1cc(NC(=O)C(Br)(C(F)(F)F)C(F)(F)F)cc(C)c1C
InChIInChI=1S/C13H12BrF6NO/c1-6-4-9(5-7(2)8(6)3)21-10(22)11(14,12(15,16)17)13(18,19)20/h4-5H,1-3H3,(H,21,22)
InChIKeyZBOHEXOPVRSDTO-UHFFFAOYSA-N
MW392.14 g/mol
LogP4.81
Rot. Bonds2

About 2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)-N-(3,4,5-trimethylphenyl)propanamide

2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)-N-(3,4,5-trimethylphenyl)propanamide (PubChem CID 71672512) has the molecular formula C13H12BrF6NO and a molecular weight of 392.14 g/mol. Its IUPAC name is 2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)-N-(3,4,5-trimethylphenyl)propanamide.

Molecular Properties

Compound Name2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)-N-(3,4,5-trimethylphenyl)propanamide
PubChem CID71672512
Molecular FormulaC13H12BrF6NO
Molecular Weight392.14 g/mol
Exact Mass391.00
IUPAC Name2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)-N-(3,4,5-trimethylphenyl)propanamide
SMILESCc1cc(NC(=O)C(Br)(C(F)(F)F)C(F)(F)F)cc(C)c1C
InChIInChI=1S/C13H12BrF6NO/c1-6-4-9(5-7(2)8(6)3)21-10(22)11(14,12(15,16)17)13(18,19)20/h4-5H,1-3H3,(H,21,22)
InChIKeyZBOHEXOPVRSDTO-UHFFFAOYSA-N
XLogP4.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.14
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-(4-formyl-3,5-dimethylphenyl)acetamide
CID 86632821
2-methyl-2-(1-methylcyclohexyl)-N-(3,4,5-trimethylphenyl)propanamide
CID 171793105
9-chloro-N-(3,5-dimethylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
CID 4107079
N-(4-methoxy-3,5-dimethylphenyl)-2,2-dimethylpropanamide
CID 22905642
N-(4-acetamido-3-methylphenyl)-2-amino-3,3,3-trifluoro-2-methylpropanamide
CID 79790594
N-(3,5-difluorophenyl)-2,2,3,3,3-pentafluoropropanamide
CID 114038120
2-bromo-N-(3,5-difluorophenyl)-2-methylpropanamide
CID 116816877
(4-fluoro-3,5-dimethylphenyl)carbamic acid
CID 175535904
2,2,3,3,4,4,4-heptafluoro-N-(3-methylphenyl)butanamide
CID 532100
5-[(2-amino-2-methylbutanoyl)amino]-2,3-dimethylbenzoic acid
CID 79810891
4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-2-methylbenzoic acid
CID 79812206
(2R)-N-(3,4-dimethylphenyl)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanamide
CID 163178934

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)-N-(3,4,5-trimethylphenyl)propanamide?
The IUPAC name of 2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)-N-(3,4,5-trimethylphenyl)propanamide (CID 71672512) is 2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)-N-(3,4,5-trimethylphenyl)propanamide.
What is the SMILES notation for 2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)-N-(3,4,5-trimethylphenyl)propanamide?
The canonical SMILES for 2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)-N-(3,4,5-trimethylphenyl)propanamide is Cc1cc(NC(=O)C(Br)(C(F)(F)F)C(F)(F)F)cc(C)c1C.
What is the InChIKey of 2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)-N-(3,4,5-trimethylphenyl)propanamide?
The InChIKey is ZBOHEXOPVRSDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF6NO/c1-6-4-9(5-7(2)8(6)3)21-10(22)11(14,12(15,16)17)13(18,19)20/h4-5H,1-3H3,(H,21,22).
What are the key properties of 2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)-N-(3,4,5-trimethylphenyl)propanamide?
2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)-N-(3,4,5-trimethylphenyl)propanamide has a molecular weight of 392.14 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)-N-(3,4,5-trimethylphenyl)propanamide is sourced from PubChem (CID 71672512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).