4-bromo-N-(2,2-dimethylpropyl)-3,5-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide

C16H21BrF3NO3 — CID 56531217

IUPAC4-bromo-N-(2,2-dimethylpropyl)-3,5-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(C(=O)N(CC(C)(C)C)CC(F)(F)F)cc(OC)c1Br
InChIInChI=1S/C16H21BrF3NO3/c1-15(2,3)8-21(9-16(18,19)20)14(22)10-6-11(23-4)13(17)12(7-10)24-5/h6-7H,8-9H2,1-5H3
InChIKeyBGIJVBTWLOTIOS-UHFFFAOYSA-N
MW412.25 g/mol
LogP4.52
Rot. Bonds5

About 4-bromo-N-(2,2-dimethylpropyl)-3,5-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide

4-bromo-N-(2,2-dimethylpropyl)-3,5-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 56531217) has the molecular formula C16H21BrF3NO3 and a molecular weight of 412.25 g/mol. Its IUPAC name is 4-bromo-N-(2,2-dimethylpropyl)-3,5-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(2,2-dimethylpropyl)-3,5-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID56531217
Molecular FormulaC16H21BrF3NO3
Molecular Weight412.25 g/mol
Exact Mass411.07
IUPAC Name4-bromo-N-(2,2-dimethylpropyl)-3,5-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(C(=O)N(CC(C)(C)C)CC(F)(F)F)cc(OC)c1Br
InChIInChI=1S/C16H21BrF3NO3/c1-15(2,3)8-21(9-16(18,19)20)14(22)10-6-11(23-4)13(17)12(7-10)24-5/h6-7H,8-9H2,1-5H3
InChIKeyBGIJVBTWLOTIOS-UHFFFAOYSA-N
XLogP4.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.25
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-butoxy-N-(2,2-dimethylpropyl)-3-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 56531111
5-chloro-N-(2,2-dimethylpropyl)-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 56531101
3,4-dichloro-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 56531152
3-bromo-N-(2-bromoethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 107492573
N-(2,2-dimethylpropyl)-3-iodo-N-(2,2,2-trifluoroethyl)benzamide
CID 56531059
4-bromo-N-(2,2-difluoro-3-hydroxypropyl)-3,5-dimethoxybenzamide
CID 104857145
3,4-dimethoxy-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)benzamide
CID 51094556
4-bromo-N-[(2R)-2-hydroxypropyl]-3,5-dimethoxybenzamide
CID 83031498
N-(2,2-dimethylpropyl)-4-[ethyl(methyl)amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 86890747
N-butyl-4-(difluoromethoxy)-3-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 55661909
4-bromo-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethyl-3,5-dimethoxybenzamide
CID 56511790
4-bromo-N-(2-hydroxyethyl)-3,5-dimethoxybenzamide
CID 43392944

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,2-dimethylpropyl)-3,5-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-bromo-N-(2,2-dimethylpropyl)-3,5-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide (CID 56531217) is 4-bromo-N-(2,2-dimethylpropyl)-3,5-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-bromo-N-(2,2-dimethylpropyl)-3,5-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-bromo-N-(2,2-dimethylpropyl)-3,5-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide is COc1cc(C(=O)N(CC(C)(C)C)CC(F)(F)F)cc(OC)c1Br.
What is the InChIKey of 4-bromo-N-(2,2-dimethylpropyl)-3,5-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is BGIJVBTWLOTIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrF3NO3/c1-15(2,3)8-21(9-16(18,19)20)14(22)10-6-11(23-4)13(17)12(7-10)24-5/h6-7H,8-9H2,1-5H3.
What are the key properties of 4-bromo-N-(2,2-dimethylpropyl)-3,5-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide?
4-bromo-N-(2,2-dimethylpropyl)-3,5-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 412.25 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,2-dimethylpropyl)-3,5-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 56531217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).