5-bromo-4-methyl-2-(trifluoromethyl)-1,2-dihydropyridine;ethane

C9H13BrF3N — CID 144789905

IUPAC5-bromo-4-methyl-2-(trifluoromethyl)-1,2-dihydropyridine;ethane
SMILESCC.CC1=CC(C(F)(F)F)NC=C1Br
InChIInChI=1S/C7H7BrF3N.C2H6/c1-4-2-6(7(9,10)11)12-3-5(4)8;1-2/h2-3,6,12H,1H3;1-2H3
InChIKeyRMXHBSBDWHVPJR-UHFFFAOYSA-N
MW272.11 g/mol
LogP3.73
Rot. Bonds

About 5-bromo-4-methyl-2-(trifluoromethyl)-1,2-dihydropyridine;ethane

5-bromo-4-methyl-2-(trifluoromethyl)-1,2-dihydropyridine;ethane (PubChem CID 144789905) has the molecular formula C9H13BrF3N and a molecular weight of 272.11 g/mol. Its IUPAC name is 5-bromo-4-methyl-2-(trifluoromethyl)-1,2-dihydropyridine;ethane.

Molecular Properties

Compound Name5-bromo-4-methyl-2-(trifluoromethyl)-1,2-dihydropyridine;ethane
PubChem CID144789905
Molecular FormulaC9H13BrF3N
Molecular Weight272.11 g/mol
Exact Mass271.02
IUPAC Name5-bromo-4-methyl-2-(trifluoromethyl)-1,2-dihydropyridine;ethane
SMILESCC.CC1=CC(C(F)(F)F)NC=C1Br
InChIInChI=1S/C7H7BrF3N.C2H6/c1-4-2-6(7(9,10)11)12-3-5(4)8;1-2/h2-3,6,12H,1H3;1-2H3
InChIKeyRMXHBSBDWHVPJR-UHFFFAOYSA-N
XLogP3.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.11
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-2-(trifluoromethyl)-1,2-dihydropyridine;ethane?
The IUPAC name of 5-bromo-4-methyl-2-(trifluoromethyl)-1,2-dihydropyridine;ethane (CID 144789905) is 5-bromo-4-methyl-2-(trifluoromethyl)-1,2-dihydropyridine;ethane.
What is the SMILES notation for 5-bromo-4-methyl-2-(trifluoromethyl)-1,2-dihydropyridine;ethane?
The canonical SMILES for 5-bromo-4-methyl-2-(trifluoromethyl)-1,2-dihydropyridine;ethane is CC.CC1=CC(C(F)(F)F)NC=C1Br.
What is the InChIKey of 5-bromo-4-methyl-2-(trifluoromethyl)-1,2-dihydropyridine;ethane?
The InChIKey is RMXHBSBDWHVPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrF3N.C2H6/c1-4-2-6(7(9,10)11)12-3-5(4)8;1-2/h2-3,6,12H,1H3;1-2H3.
What are the key properties of 5-bromo-4-methyl-2-(trifluoromethyl)-1,2-dihydropyridine;ethane?
5-bromo-4-methyl-2-(trifluoromethyl)-1,2-dihydropyridine;ethane has a molecular weight of 272.11 g/mol, XLogP of 3.73, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-2-(trifluoromethyl)-1,2-dihydropyridine;ethane is sourced from PubChem (CID 144789905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).