3-bromo-N-(oxolan-3-yl)-4-(trifluoromethyl)benzamide

C12H11BrF3NO2 — CID 176508175

IUPAC3-bromo-N-(oxolan-3-yl)-4-(trifluoromethyl)benzamide
SMILESO=C(NC1CCOC1)c1ccc(C(F)(F)F)c(Br)c1
InChIInChI=1S/C12H11BrF3NO2/c13-10-5-7(1-2-9(10)12(14,15)16)11(18)17-8-3-4-19-6-8/h1-2,5,8H,3-4,6H2,(H,17,18)
InChIKeyBTRGFOUQEAIRBW-UHFFFAOYSA-N
MW338.12 g/mol
LogP2.99
Rot. Bonds2

About 3-bromo-N-(oxolan-3-yl)-4-(trifluoromethyl)benzamide

3-bromo-N-(oxolan-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 176508175) has the molecular formula C12H11BrF3NO2 and a molecular weight of 338.12 g/mol. Its IUPAC name is 3-bromo-N-(oxolan-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(oxolan-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID176508175
Molecular FormulaC12H11BrF3NO2
Molecular Weight338.12 g/mol
Exact Mass336.99
IUPAC Name3-bromo-N-(oxolan-3-yl)-4-(trifluoromethyl)benzamide
SMILESO=C(NC1CCOC1)c1ccc(C(F)(F)F)c(Br)c1
InChIInChI=1S/C12H11BrF3NO2/c13-10-5-7(1-2-9(10)12(14,15)16)11(18)17-8-3-4-19-6-8/h1-2,5,8H,3-4,6H2,(H,17,18)
InChIKeyBTRGFOUQEAIRBW-UHFFFAOYSA-N
XLogP2.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.12
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-(4,4-difluorocyclohexyl)-4-(trifluoromethyl)benzamide
CID 176508179
4-amino-N-(oxan-3-yl)-3-(trifluoromethyl)benzamide
CID 63362160
4-hydroxy-N-(oxolan-3-yl)benzamide
CID 80713158
4-bromo-N-(4-bromocyclohexyl)-3-(trifluoromethyl)benzamide
CID 114309058
4-bromo-3-chloro-N-(oxan-3-yl)benzamide
CID 81004514
5-bromo-N-(oxolan-3-yl)furan-3-carboxamide
CID 130882956
3-fluoro-4-methoxy-N-(oxolan-3-yl)benzamide
CID 86780875
3-amino-N-cyclobutyl-4-(trifluoromethyl)benzamide
CID 146047094
4-chloro-N-(oxolan-3-yl)-3-sulfamoylbenzamide
CID 80715003
N-(oxolan-3-yl)-3-sulfamoylbenzamide
CID 80712621
N-[(3S)-oxan-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 124606510
4-bromo-3-fluoro-N-(oxolan-3-yl)-5-sulfamoylbenzamide
CID 80716129

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(oxolan-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 3-bromo-N-(oxolan-3-yl)-4-(trifluoromethyl)benzamide (CID 176508175) is 3-bromo-N-(oxolan-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-bromo-N-(oxolan-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 3-bromo-N-(oxolan-3-yl)-4-(trifluoromethyl)benzamide is O=C(NC1CCOC1)c1ccc(C(F)(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-N-(oxolan-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is BTRGFOUQEAIRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NO2/c13-10-5-7(1-2-9(10)12(14,15)16)11(18)17-8-3-4-19-6-8/h1-2,5,8H,3-4,6H2,(H,17,18).
What are the key properties of 3-bromo-N-(oxolan-3-yl)-4-(trifluoromethyl)benzamide?
3-bromo-N-(oxolan-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 338.12 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(oxolan-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 176508175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).