1-(4-bromo-2-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one

C10H5BrF5NO — CID 131735949

IUPAC1-(4-bromo-2-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one
SMILESO=C(C=Cc1cc(Br)ccn1)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5BrF5NO/c11-6-3-4-17-7(5-6)1-2-8(18)9(12,13)10(14,15)16/h1-5H
InChIKeyTUCVIQZMQLQNSM-UHFFFAOYSA-N
MW330.05 g/mol
LogP3.62
Rot. Bonds3

About 1-(4-bromo-2-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one

1-(4-bromo-2-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one (PubChem CID 131735949) has the molecular formula C10H5BrF5NO and a molecular weight of 330.05 g/mol. Its IUPAC name is 1-(4-bromo-2-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one.

Molecular Properties

Compound Name1-(4-bromo-2-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one
PubChem CID131735949
Molecular FormulaC10H5BrF5NO
Molecular Weight330.05 g/mol
Exact Mass328.95
IUPAC Name1-(4-bromo-2-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one
SMILESO=C(C=Cc1cc(Br)ccn1)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5BrF5NO/c11-6-3-4-17-7(5-6)1-2-8(18)9(12,13)10(14,15)16/h1-5H
InChIKeyTUCVIQZMQLQNSM-UHFFFAOYSA-N
XLogP3.62
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.05
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-(4-bromo-2-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one with MolForge

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Related Compounds

3-[4-(trifluoromethyl)-2-pyridinyl]prop-2-enamide
CID 169482100
4-bromopyridine-2-carbaldehyde;(4-bromo-2-pyridinyl)methanol
CID 161357526
2-[2-(4-bromophenyl)ethenyl]pyridine-4-carboxylic acid
CID 126800632
N'-(4-bromo-2-pyridinyl)-2,2,2-trifluoroacetohydrazide
CID 171338494
4-bromo-2-methylpyridine;(E)-but-2-enedioic acid
CID 162316545
(4-bromo-2-pyridinyl)methanimine
CID 118473919
4-bromo-2-[(E)-4-methoxybut-1-enyl]pyridine
CID 23149476
(4E,6E)-1,1,1,2,2-pentafluoro-7-phenylhepta-4,6-dien-3-one
CID 46222012
1-(4-bromophenyl)-3-pyridin-2-ylprop-2-en-1-one
CID 3292603
(E)-N-(4-bromo-2-pyridinyl)-3-phenylprop-2-enamide
CID 102820533
S-[4-[4-(trifluoromethyl)-2-pyridinyl]but-3-enyl] ethanethioate
CID 170480494
(4-bromo-2-pyridinyl)methanol
CID 14761462

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one?
The IUPAC name of 1-(4-bromo-2-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one (CID 131735949) is 1-(4-bromo-2-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one.
What is the SMILES notation for 1-(4-bromo-2-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one?
The canonical SMILES for 1-(4-bromo-2-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one is O=C(C=Cc1cc(Br)ccn1)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(4-bromo-2-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one?
The InChIKey is TUCVIQZMQLQNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF5NO/c11-6-3-4-17-7(5-6)1-2-8(18)9(12,13)10(14,15)16/h1-5H.
What are the key properties of 1-(4-bromo-2-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one?
1-(4-bromo-2-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one has a molecular weight of 330.05 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one is sourced from PubChem (CID 131735949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).