azane;5-bromo-2-ethenyl-3-fluoropyridine;1-(5-bromo-3-fluoro-2-pyridinyl)-3,3,3-trifluoropropan-1-ol;hydrate

C15H16Br2F5N3O2 — CID 158394135

IUPACazane;5-bromo-2-ethenyl-3-fluoropyridine;1-(5-bromo-3-fluoro-2-pyridinyl)-3,3,3-trifluoropropan-1-ol;hydrate
SMILESC=Cc1ncc(Br)cc1F.N.O.OC(CC(F)(F)F)c1ncc(Br)cc1F
InChIInChI=1S/C8H6BrF4NO.C7H5BrFN.H3N.H2O/c9-4-1-5(10)7(14-3-4)6(15)2-8(11,12)13;1-2-7-6(9)3-5(8)4-10-7;;/h1,3,6,15H,2H2;2-4H,1H2;1H3;1H2
InChIKeyIKMIVAUWTFLROC-UHFFFAOYSA-N
MW525.11 g/mol
LogP4.93
Rot. Bonds3

About azane;5-bromo-2-ethenyl-3-fluoropyridine;1-(5-bromo-3-fluoro-2-pyridinyl)-3,3,3-trifluoropropan-1-ol;hydrate

azane;5-bromo-2-ethenyl-3-fluoropyridine;1-(5-bromo-3-fluoro-2-pyridinyl)-3,3,3-trifluoropropan-1-ol;hydrate (PubChem CID 158394135) has the molecular formula C15H16Br2F5N3O2 and a molecular weight of 525.11 g/mol. Its IUPAC name is azane;5-bromo-2-ethenyl-3-fluoropyridine;1-(5-bromo-3-fluoro-2-pyridinyl)-3,3,3-trifluoropropan-1-ol;hydrate.

Molecular Properties

Compound Nameazane;5-bromo-2-ethenyl-3-fluoropyridine;1-(5-bromo-3-fluoro-2-pyridinyl)-3,3,3-trifluoropropan-1-ol;hydrate
PubChem CID158394135
Molecular FormulaC15H16Br2F5N3O2
Molecular Weight525.11 g/mol
Exact Mass522.95
IUPAC Nameazane;5-bromo-2-ethenyl-3-fluoropyridine;1-(5-bromo-3-fluoro-2-pyridinyl)-3,3,3-trifluoropropan-1-ol;hydrate
SMILESC=Cc1ncc(Br)cc1F.N.O.OC(CC(F)(F)F)c1ncc(Br)cc1F
InChIInChI=1S/C8H6BrF4NO.C7H5BrFN.H3N.H2O/c9-4-1-5(10)7(14-3-4)6(15)2-8(11,12)13;1-2-7-6(9)3-5(8)4-10-7;;/h1,3,6,15H,2H2;2-4H,1H2;1H3;1H2
InChIKeyIKMIVAUWTFLROC-UHFFFAOYSA-N
XLogP4.93
TPSA112.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.11
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze azane;5-bromo-2-ethenyl-3-fluoropyridine;1-(5-bromo-3-fluoro-2-pyridinyl)-3,3,3-trifluoropropan-1-ol;hydrate with MolForge

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Related Compounds

alpha-2-Pyridylpyridine-2-methanol
CID 118763
(1R)-1-(5-bromopyridin-2-yl)ethan-1-ol
CID 23626767
(alphaS)-5-Bromo-alpha-methyl-2-pyridinemethanol
CID 23627082
1-(5-Bromopyridin-2-yl)-2,2,2-trifluoroethan-1-ol
CID 67294760
(1S)-1-(3-bromopyridin-2-yl)ethan-1-ol hydrochloride
CID 121553297
(1R)-1-(3-bromopyridin-2-yl)ethan-1-ol hydrochloride
CID 121553299
3-(3-Bromopyridin-2-yl)-3-hydroxypropanenitrile
CID 165783289
(1S)-1-(3-bromo-2-pyridyl)ethanol
CID 15439078
(5-Bromopyridin-2-yl)-[4-(trifluoromethyl)phenyl]methanol
CID 20794878
(4-Bromo-3-fluoro-phenyl)-pyridin-2-yl-methanol
CID 21706291
(5-Bromo-3-fluoropyridin-2-yl)methanol
CID 57416937
(3-Bromophenyl)(3-fluoropyridin-2-yl)methanol
CID 59824889

Frequently Asked Questions

What is the IUPAC name of azane;5-bromo-2-ethenyl-3-fluoropyridine;1-(5-bromo-3-fluoro-2-pyridinyl)-3,3,3-trifluoropropan-1-ol;hydrate?
The IUPAC name of azane;5-bromo-2-ethenyl-3-fluoropyridine;1-(5-bromo-3-fluoro-2-pyridinyl)-3,3,3-trifluoropropan-1-ol;hydrate (CID 158394135) is azane;5-bromo-2-ethenyl-3-fluoropyridine;1-(5-bromo-3-fluoro-2-pyridinyl)-3,3,3-trifluoropropan-1-ol;hydrate.
What is the SMILES notation for azane;5-bromo-2-ethenyl-3-fluoropyridine;1-(5-bromo-3-fluoro-2-pyridinyl)-3,3,3-trifluoropropan-1-ol;hydrate?
The canonical SMILES for azane;5-bromo-2-ethenyl-3-fluoropyridine;1-(5-bromo-3-fluoro-2-pyridinyl)-3,3,3-trifluoropropan-1-ol;hydrate is C=Cc1ncc(Br)cc1F.N.O.OC(CC(F)(F)F)c1ncc(Br)cc1F.
What is the InChIKey of azane;5-bromo-2-ethenyl-3-fluoropyridine;1-(5-bromo-3-fluoro-2-pyridinyl)-3,3,3-trifluoropropan-1-ol;hydrate?
The InChIKey is IKMIVAUWTFLROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF4NO.C7H5BrFN.H3N.H2O/c9-4-1-5(10)7(14-3-4)6(15)2-8(11,12)13;1-2-7-6(9)3-5(8)4-10-7;;/h1,3,6,15H,2H2;2-4H,1H2;1H3;1H2.
What are the key properties of azane;5-bromo-2-ethenyl-3-fluoropyridine;1-(5-bromo-3-fluoro-2-pyridinyl)-3,3,3-trifluoropropan-1-ol;hydrate?
azane;5-bromo-2-ethenyl-3-fluoropyridine;1-(5-bromo-3-fluoro-2-pyridinyl)-3,3,3-trifluoropropan-1-ol;hydrate has a molecular weight of 525.11 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;5-bromo-2-ethenyl-3-fluoropyridine;1-(5-bromo-3-fluoro-2-pyridinyl)-3,3,3-trifluoropropan-1-ol;hydrate is sourced from PubChem (CID 158394135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).