4-[2-bromo-5-(trifluoromethyl)phenyl]-6-tert-butyl-2,3-dihydropyridine

C16H17BrF3N — CID 144534693

IUPAC4-[2-bromo-5-(trifluoromethyl)phenyl]-6-tert-butyl-2,3-dihydropyridine
SMILESCC(C)(C)C1=NCCC(c2cc(C(F)(F)F)ccc2Br)=C1
InChIInChI=1S/C16H17BrF3N/c1-15(2,3)14-8-10(6-7-21-14)12-9-11(16(18,19)20)4-5-13(12)17/h4-5,8-9H,6-7H2,1-3H3
InChIKeyMUQOZVHFBODVMH-UHFFFAOYSA-N
MW360.22 g/mol
LogP5.74
Rot. Bonds1

About 4-[2-bromo-5-(trifluoromethyl)phenyl]-6-tert-butyl-2,3-dihydropyridine

4-[2-bromo-5-(trifluoromethyl)phenyl]-6-tert-butyl-2,3-dihydropyridine (PubChem CID 144534693) has the molecular formula C16H17BrF3N and a molecular weight of 360.22 g/mol. Its IUPAC name is 4-[2-bromo-5-(trifluoromethyl)phenyl]-6-tert-butyl-2,3-dihydropyridine.

Molecular Properties

Compound Name4-[2-bromo-5-(trifluoromethyl)phenyl]-6-tert-butyl-2,3-dihydropyridine
PubChem CID144534693
Molecular FormulaC16H17BrF3N
Molecular Weight360.22 g/mol
Exact Mass359.05
IUPAC Name4-[2-bromo-5-(trifluoromethyl)phenyl]-6-tert-butyl-2,3-dihydropyridine
SMILESCC(C)(C)C1=NCCC(c2cc(C(F)(F)F)ccc2Br)=C1
InChIInChI=1S/C16H17BrF3N/c1-15(2,3)14-8-10(6-7-21-14)12-9-11(16(18,19)20)4-5-13(12)17/h4-5,8-9H,6-7H2,1-3H3
InChIKeyMUQOZVHFBODVMH-UHFFFAOYSA-N
XLogP5.74
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.22
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-bromophenyl)-1-(2,3,4,5,6-pentafluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanimine
CID 56641726
1-(2-bromophenyl)-1-(2,6-difluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanimine
CID 101534294
(3S)-5-(4-bromophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole
CID 139182438
6-(4-Bromo-3-fluorophenyl)-2,3,4,5-tetrahydropyridine
CID 58938108
5-(4-bromophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole
CID 71607980
2-[2-bromo-5-(trifluoromethyl)phenyl]-N-methylethanimine
CID 91108590
4-(4-bromophenyl)-5-ethyl-1,1,1-trifluoro-N,8-dimethylnon-3-en-2-imine
CID 123472118
3-(2-bromophenyl)-N-[1-(4,4-difluorocyclohexyl)ethyl]pentan-2-imine
CID 129202398
5-(2-bromophenyl)-2-[(1E,3E,5E)-4,5-difluorocycloocta-1,3,5-trien-1-yl]-3,4-dihydro-2H-pyrrole
CID 142175410
5-(2-bromophenyl)-2-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-2H-pyrrole
CID 142175460
5-(4-bromophenyl)-2-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-3,4-dihydro-2H-pyrrole
CID 142175464
2-(4-bromo-2-fluorophenyl)-5-(2,6-difluoro-1,6-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrole
CID 142879532

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-5-(trifluoromethyl)phenyl]-6-tert-butyl-2,3-dihydropyridine?
The IUPAC name of 4-[2-bromo-5-(trifluoromethyl)phenyl]-6-tert-butyl-2,3-dihydropyridine (CID 144534693) is 4-[2-bromo-5-(trifluoromethyl)phenyl]-6-tert-butyl-2,3-dihydropyridine.
What is the SMILES notation for 4-[2-bromo-5-(trifluoromethyl)phenyl]-6-tert-butyl-2,3-dihydropyridine?
The canonical SMILES for 4-[2-bromo-5-(trifluoromethyl)phenyl]-6-tert-butyl-2,3-dihydropyridine is CC(C)(C)C1=NCCC(c2cc(C(F)(F)F)ccc2Br)=C1.
What is the InChIKey of 4-[2-bromo-5-(trifluoromethyl)phenyl]-6-tert-butyl-2,3-dihydropyridine?
The InChIKey is MUQOZVHFBODVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF3N/c1-15(2,3)14-8-10(6-7-21-14)12-9-11(16(18,19)20)4-5-13(12)17/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 4-[2-bromo-5-(trifluoromethyl)phenyl]-6-tert-butyl-2,3-dihydropyridine?
4-[2-bromo-5-(trifluoromethyl)phenyl]-6-tert-butyl-2,3-dihydropyridine has a molecular weight of 360.22 g/mol, XLogP of 5.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-5-(trifluoromethyl)phenyl]-6-tert-butyl-2,3-dihydropyridine is sourced from PubChem (CID 144534693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).