4-bromo-N-(3-oxopentan-2-yl)-2-(trifluoromethyl)benzamide

C13H13BrF3NO2 — CID 107332844

IUPAC4-bromo-N-(3-oxopentan-2-yl)-2-(trifluoromethyl)benzamide
SMILESCCC(=O)C(C)NC(=O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H13BrF3NO2/c1-3-11(19)7(2)18-12(20)9-5-4-8(14)6-10(9)13(15,16)17/h4-7H,3H2,1-2H3,(H,18,20)
InChIKeyZFYSSWLWRZJFKS-UHFFFAOYSA-N
MW352.15 g/mol
LogP3.57
Rot. Bonds4

About 4-bromo-N-(3-oxopentan-2-yl)-2-(trifluoromethyl)benzamide

4-bromo-N-(3-oxopentan-2-yl)-2-(trifluoromethyl)benzamide (PubChem CID 107332844) has the molecular formula C13H13BrF3NO2 and a molecular weight of 352.15 g/mol. Its IUPAC name is 4-bromo-N-(3-oxopentan-2-yl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(3-oxopentan-2-yl)-2-(trifluoromethyl)benzamide
PubChem CID107332844
Molecular FormulaC13H13BrF3NO2
Molecular Weight352.15 g/mol
Exact Mass351.01
IUPAC Name4-bromo-N-(3-oxopentan-2-yl)-2-(trifluoromethyl)benzamide
SMILESCCC(=O)C(C)NC(=O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H13BrF3NO2/c1-3-11(19)7(2)18-12(20)9-5-4-8(14)6-10(9)13(15,16)17/h4-7H,3H2,1-2H3,(H,18,20)
InChIKeyZFYSSWLWRZJFKS-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-amino-1-sulfanylidenepropan-2-yl)-4-bromo-2-(trifluoromethyl)benzamide
CID 107332820
4-bromo-N-(4-hydroxy-3-methylbutan-2-yl)-2-(trifluoromethyl)benzamide
CID 103925342
4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-(trifluoromethyl)benzamide
CID 107332843
2-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]-3-hydroxypropanoic acid
CID 107332587
N-(3-aminobutyl)-4-bromo-2-(trifluoromethyl)benzamide
CID 107333127
4-bromo-N-[2-(ethylamino)ethyl]-2-(trifluoromethyl)benzamide
CID 107333120
4-bromo-N-(2-hydroxy-4-methylpentyl)-2-(trifluoromethyl)benzamide
CID 103925349
4-bromo-N-methoxy-2-(trifluoromethyl)benzamide
CID 103925205
6-bromo-N-(3-oxopentan-2-yl)naphthalene-2-carboxamide
CID 115353882
N-[3-(aminomethyl)pentan-3-yl]-4-bromo-2-(trifluoromethyl)benzamide
CID 107333139
4-bromo-N-(3-methylsulfinylbutyl)-2-(trifluoromethyl)benzamide
CID 103925344
4-bromo-N-(2-iodoethyl)-2-(trifluoromethyl)benzamide
CID 107333591

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-oxopentan-2-yl)-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-bromo-N-(3-oxopentan-2-yl)-2-(trifluoromethyl)benzamide (CID 107332844) is 4-bromo-N-(3-oxopentan-2-yl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-bromo-N-(3-oxopentan-2-yl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-bromo-N-(3-oxopentan-2-yl)-2-(trifluoromethyl)benzamide is CCC(=O)C(C)NC(=O)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-N-(3-oxopentan-2-yl)-2-(trifluoromethyl)benzamide?
The InChIKey is ZFYSSWLWRZJFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO2/c1-3-11(19)7(2)18-12(20)9-5-4-8(14)6-10(9)13(15,16)17/h4-7H,3H2,1-2H3,(H,18,20).
What are the key properties of 4-bromo-N-(3-oxopentan-2-yl)-2-(trifluoromethyl)benzamide?
4-bromo-N-(3-oxopentan-2-yl)-2-(trifluoromethyl)benzamide has a molecular weight of 352.15 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-oxopentan-2-yl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 107332844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).