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

C13H13BrF3NO2 — CID 82729029

IUPAC4-bromo-N-(2-methyloxolan-3-yl)-3-(trifluoromethyl)benzamide
SMILESCC1OCCC1NC(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H13BrF3NO2/c1-7-11(4-5-20-7)18-12(19)8-2-3-10(14)9(6-8)13(15,16)17/h2-3,6-7,11H,4-5H2,1H3,(H,18,19)
InChIKeyIVMQNEFIYRDFCI-UHFFFAOYSA-N
MW352.15 g/mol
LogP3.38
Rot. Bonds2

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

4-bromo-N-(2-methyloxolan-3-yl)-3-(trifluoromethyl)benzamide (PubChem CID 82729029) has the molecular formula C13H13BrF3NO2 and a molecular weight of 352.15 g/mol. Its IUPAC name is 4-bromo-N-(2-methyloxolan-3-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(2-methyloxolan-3-yl)-3-(trifluoromethyl)benzamide
PubChem CID82729029
Molecular FormulaC13H13BrF3NO2
Molecular Weight352.15 g/mol
Exact Mass351.01
IUPAC Name4-bromo-N-(2-methyloxolan-3-yl)-3-(trifluoromethyl)benzamide
SMILESCC1OCCC1NC(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H13BrF3NO2/c1-7-11(4-5-20-7)18-12(19)8-2-3-10(14)9(6-8)13(15,16)17/h2-3,6-7,11H,4-5H2,1H3,(H,18,19)
InChIKeyIVMQNEFIYRDFCI-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-3-methyl-N-(2-methyloxolan-3-yl)benzamide
CID 115868342
4-bromo-N-(4-bromocyclohexyl)-3-(trifluoromethyl)benzamide
CID 114309058
5-bromo-N-(2-methyloxolan-3-yl)furan-3-carboxamide
CID 130703611
3-chloro-4-iodo-N-(2-methyloxolan-3-yl)benzamide
CID 103872396
3-bromo-5-methyl-N-[(2R,3R)-2-methyloxolan-3-yl]benzamide
CID 99606496
2,4-dibromo-N-(2-methyloxolan-3-yl)benzamide
CID 103883477
4-bromo-N-(1-methyl-2-oxopyrrolidin-3-yl)-3-(trifluoromethyl)benzamide
CID 103799877
4-fluoro-N-(2-methyloxan-4-yl)-3-(trifluoromethyl)benzamide
CID 103888185
4-cyano-N-(2-methyloxolan-3-yl)benzamide
CID 82729229
4-(aminomethyl)-N-(2-methyloxolan-3-yl)benzamide
CID 82725520
4-hydroxy-N-(2-methyloxolan-3-yl)-3-nitrobenzamide
CID 131961007
4-bromo-N-(1-methylcyclopropyl)-3-(trifluoromethyl)benzamide
CID 113264596

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-methyloxolan-3-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-bromo-N-(2-methyloxolan-3-yl)-3-(trifluoromethyl)benzamide (CID 82729029) is 4-bromo-N-(2-methyloxolan-3-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-bromo-N-(2-methyloxolan-3-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-bromo-N-(2-methyloxolan-3-yl)-3-(trifluoromethyl)benzamide is CC1OCCC1NC(=O)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-N-(2-methyloxolan-3-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is IVMQNEFIYRDFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO2/c1-7-11(4-5-20-7)18-12(19)8-2-3-10(14)9(6-8)13(15,16)17/h2-3,6-7,11H,4-5H2,1H3,(H,18,19).
What are the key properties of 4-bromo-N-(2-methyloxolan-3-yl)-3-(trifluoromethyl)benzamide?
4-bromo-N-(2-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-(2-methyloxolan-3-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 82729029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).