4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-(trifluoromethyl)benzamide

C13H15BrF3NO3 — CID 107332843

IUPAC4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-(trifluoromethyl)benzamide
SMILESCOC(OC)C(C)NC(=O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H15BrF3NO3/c1-7(12(20-2)21-3)18-11(19)9-5-4-8(14)6-10(9)13(15,16)17/h4-7,12H,1-3H3,(H,18,19)
InChIKeyFRUUQIDJFRHJDN-UHFFFAOYSA-N
MW370.17 g/mol
LogP3.21
Rot. Bonds5

About 4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-(trifluoromethyl)benzamide

4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-(trifluoromethyl)benzamide (PubChem CID 107332843) has the molecular formula C13H15BrF3NO3 and a molecular weight of 370.17 g/mol. Its IUPAC name is 4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-(trifluoromethyl)benzamide
PubChem CID107332843
Molecular FormulaC13H15BrF3NO3
Molecular Weight370.17 g/mol
Exact Mass369.02
IUPAC Name4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-(trifluoromethyl)benzamide
SMILESCOC(OC)C(C)NC(=O)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H15BrF3NO3/c1-7(12(20-2)21-3)18-11(19)9-5-4-8(14)6-10(9)13(15,16)17/h4-7,12H,1-3H3,(H,18,19)
InChIKeyFRUUQIDJFRHJDN-UHFFFAOYSA-N
XLogP3.21
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.17
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-N-(1,1-dimethoxypropan-2-yl)benzamide
CID 107939092
4-bromo-N-(4-hydroxy-3-methylbutan-2-yl)-2-(trifluoromethyl)benzamide
CID 103925342
4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-methoxybenzamide
CID 115369120
2-amino-4-bromo-N-(1,1-dimethoxypropan-2-yl)benzamide
CID 79723305
4-bromo-N-methoxy-2-(trifluoromethyl)benzamide
CID 103925205
4-bromo-N-(3-oxopentan-2-yl)-2-(trifluoromethyl)benzamide
CID 107332844
N-(1-amino-1-sulfanylidenepropan-2-yl)-4-bromo-2-(trifluoromethyl)benzamide
CID 107332820
2-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]-3-hydroxypropanoic acid
CID 107332587
N-(3-aminobutyl)-4-bromo-2-(trifluoromethyl)benzamide
CID 107333127
3-bromo-N-(1,1-dimethoxypropan-2-yl)-2-fluorobenzamide
CID 107951282
4-bromo-N-(2-hydroxy-4-methylpentyl)-2-(trifluoromethyl)benzamide
CID 103925349
4-bromo-N-(3-methylsulfinylbutyl)-2-(trifluoromethyl)benzamide
CID 103925344

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-(trifluoromethyl)benzamide (CID 107332843) is 4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-(trifluoromethyl)benzamide is COC(OC)C(C)NC(=O)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-(trifluoromethyl)benzamide?
The InChIKey is FRUUQIDJFRHJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO3/c1-7(12(20-2)21-3)18-11(19)9-5-4-8(14)6-10(9)13(15,16)17/h4-7,12H,1-3H3,(H,18,19).
What are the key properties of 4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-(trifluoromethyl)benzamide?
4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-(trifluoromethyl)benzamide has a molecular weight of 370.17 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1,1-dimethoxypropan-2-yl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 107332843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).