3-bromo-2-[2-(3,5-difluorophenyl)ethyl]-6-(3,3-dimethylbut-1-ynyl)pyridine

C19H18BrF2N — CID 139425296

IUPAC3-bromo-2-[2-(3,5-difluorophenyl)ethyl]-6-(3,3-dimethylbut-1-ynyl)pyridine
SMILESCC(C)(C)C#Cc1ccc(Br)c(CCc2cc(F)cc(F)c2)n1
InChIInChI=1S/C19H18BrF2N/c1-19(2,3)9-8-16-5-6-17(20)18(23-16)7-4-13-10-14(21)12-15(22)11-13/h5-6,10-12H,4,7H2,1-3H3
InChIKeyIVDFKISITWEHEN-UHFFFAOYSA-N
MW378.26 g/mol
LogP5.31
Rot. Bonds3

About 3-bromo-2-[2-(3,5-difluorophenyl)ethyl]-6-(3,3-dimethylbut-1-ynyl)pyridine

3-bromo-2-[2-(3,5-difluorophenyl)ethyl]-6-(3,3-dimethylbut-1-ynyl)pyridine (PubChem CID 139425296) has the molecular formula C19H18BrF2N and a molecular weight of 378.26 g/mol. Its IUPAC name is 3-bromo-2-[2-(3,5-difluorophenyl)ethyl]-6-(3,3-dimethylbut-1-ynyl)pyridine.

Molecular Properties

Compound Name3-bromo-2-[2-(3,5-difluorophenyl)ethyl]-6-(3,3-dimethylbut-1-ynyl)pyridine
PubChem CID139425296
Molecular FormulaC19H18BrF2N
Molecular Weight378.26 g/mol
Exact Mass377.06
IUPAC Name3-bromo-2-[2-(3,5-difluorophenyl)ethyl]-6-(3,3-dimethylbut-1-ynyl)pyridine
SMILESCC(C)(C)C#Cc1ccc(Br)c(CCc2cc(F)cc(F)c2)n1
InChIInChI=1S/C19H18BrF2N/c1-19(2,3)9-8-16-5-6-17(20)18(23-16)7-4-13-10-14(21)12-15(22)11-13/h5-6,10-12H,4,7H2,1-3H3
InChIKeyIVDFKISITWEHEN-UHFFFAOYSA-N
XLogP5.31
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.26
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 123363925
4-[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]-2-methylbut-3-yn-2-ol;ethane
CID 144694190
[1-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 90376450
[1-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate
CID 175075921
3-[2-[2-(3,5-difluorophenyl)ethyl]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole
CID 158232083
1-[3-bromo-2-(bromomethyl)-2-methylpropyl]-3,5-difluorobenzene
CID 105411138
tert-butyl N-(3,6-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate
CID 90280386
1,3-difluoro-5-(2-phenylethyl)benzene
CID 90780533
N-[(2-bromo-5-fluorophenyl)methyl]-1-(3,5-difluorophenyl)methanamine
CID 115767644
[1-[3-bromo-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 121334134
[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 90376469
CID 153435889
CID 153435889

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[2-(3,5-difluorophenyl)ethyl]-6-(3,3-dimethylbut-1-ynyl)pyridine?
The IUPAC name of 3-bromo-2-[2-(3,5-difluorophenyl)ethyl]-6-(3,3-dimethylbut-1-ynyl)pyridine (CID 139425296) is 3-bromo-2-[2-(3,5-difluorophenyl)ethyl]-6-(3,3-dimethylbut-1-ynyl)pyridine.
What is the SMILES notation for 3-bromo-2-[2-(3,5-difluorophenyl)ethyl]-6-(3,3-dimethylbut-1-ynyl)pyridine?
The canonical SMILES for 3-bromo-2-[2-(3,5-difluorophenyl)ethyl]-6-(3,3-dimethylbut-1-ynyl)pyridine is CC(C)(C)C#Cc1ccc(Br)c(CCc2cc(F)cc(F)c2)n1.
What is the InChIKey of 3-bromo-2-[2-(3,5-difluorophenyl)ethyl]-6-(3,3-dimethylbut-1-ynyl)pyridine?
The InChIKey is IVDFKISITWEHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF2N/c1-19(2,3)9-8-16-5-6-17(20)18(23-16)7-4-13-10-14(21)12-15(22)11-13/h5-6,10-12H,4,7H2,1-3H3.
What are the key properties of 3-bromo-2-[2-(3,5-difluorophenyl)ethyl]-6-(3,3-dimethylbut-1-ynyl)pyridine?
3-bromo-2-[2-(3,5-difluorophenyl)ethyl]-6-(3,3-dimethylbut-1-ynyl)pyridine has a molecular weight of 378.26 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[2-(3,5-difluorophenyl)ethyl]-6-(3,3-dimethylbut-1-ynyl)pyridine is sourced from PubChem (CID 139425296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).