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

C13H13BrF3NO2 — CID 115769176

IUPAC4-bromo-N-(3-methyloxolan-3-yl)-3-(trifluoromethyl)benzamide
SMILESCC1(NC(=O)c2ccc(Br)c(C(F)(F)F)c2)CCOC1
InChIInChI=1S/C13H13BrF3NO2/c1-12(4-5-20-7-12)18-11(19)8-2-3-10(14)9(6-8)13(15,16)17/h2-3,6H,4-5,7H2,1H3,(H,18,19)
InChIKeyQSYPWDFQFCMBLF-UHFFFAOYSA-N
MW352.15 g/mol
LogP3.38
Rot. Bonds2

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

4-bromo-N-(3-methyloxolan-3-yl)-3-(trifluoromethyl)benzamide (PubChem CID 115769176) has the molecular formula C13H13BrF3NO2 and a molecular weight of 352.15 g/mol. Its IUPAC name is 4-bromo-N-(3-methyloxolan-3-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(3-methyloxolan-3-yl)-3-(trifluoromethyl)benzamide
PubChem CID115769176
Molecular FormulaC13H13BrF3NO2
Molecular Weight352.15 g/mol
Exact Mass351.01
IUPAC Name4-bromo-N-(3-methyloxolan-3-yl)-3-(trifluoromethyl)benzamide
SMILESCC1(NC(=O)c2ccc(Br)c(C(F)(F)F)c2)CCOC1
InChIInChI=1S/C13H13BrF3NO2/c1-12(4-5-20-7-12)18-11(19)8-2-3-10(14)9(6-8)13(15,16)17/h2-3,6H,4-5,7H2,1H3,(H,18,19)
InChIKeyQSYPWDFQFCMBLF-UHFFFAOYSA-N
XLogP3.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.15
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-(1-methylcyclopropyl)-3-(trifluoromethyl)benzamide
CID 113264596
4-bromo-3-(trifluoromethyl)-N-[1-(trifluoromethyl)cyclopropyl]benzamide
CID 103808061
3,5-dibromo-N-(3-methyloxolan-3-yl)benzamide
CID 103909392
2,5-dibromo-N-(3-methyloxolan-3-yl)benzamide
CID 114372910
3-chloro-4-iodo-N-(3-methyloxolan-3-yl)benzamide
CID 103852243
4-bromo-N-propyl-3-(trifluoromethyl)benzamide
CID 81425842
4-[(3-methyloxan-3-yl)carbamoyl]benzoic acid
CID 114114464
5-bromo-N-(3-methyloxolan-3-yl)pyridine-3-carboxamide
CID 115769193
4-bromo-N-(2-methyloxolan-3-yl)-3-(trifluoromethyl)benzamide
CID 82729029
4-bromo-N-but-2-ynyl-3-(trifluoromethyl)benzamide
CID 115866905
2-bromo-4-fluoro-N-(3-methyloxan-3-yl)benzamide
CID 103899264
4-bromo-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)benzamide
CID 81433410

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-methyloxolan-3-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-bromo-N-(3-methyloxolan-3-yl)-3-(trifluoromethyl)benzamide (CID 115769176) is 4-bromo-N-(3-methyloxolan-3-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-bromo-N-(3-methyloxolan-3-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-bromo-N-(3-methyloxolan-3-yl)-3-(trifluoromethyl)benzamide is CC1(NC(=O)c2ccc(Br)c(C(F)(F)F)c2)CCOC1.
What is the InChIKey of 4-bromo-N-(3-methyloxolan-3-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is QSYPWDFQFCMBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO2/c1-12(4-5-20-7-12)18-11(19)8-2-3-10(14)9(6-8)13(15,16)17/h2-3,6H,4-5,7H2,1H3,(H,18,19).
What are the key properties of 4-bromo-N-(3-methyloxolan-3-yl)-3-(trifluoromethyl)benzamide?
4-bromo-N-(3-methyloxolan-3-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 352.15 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-methyloxolan-3-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 115769176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).