1-(3-bromophenyl)-2-(1-methyl-2H-pyridin-2-yl)ethanone;hydron;hexafluorophosphate

C14H15BrF6NOP — CID 174429537

IUPAC1-(3-bromophenyl)-2-(1-methyl-2H-pyridin-2-yl)ethanone;hydron;hexafluorophosphate
SMILESCN1C=CC=CC1CC(=O)c1cccc(Br)c1.F[P-](F)(F)(F)(F)F.[H+]
InChIInChI=1S/C14H14BrNO.F6P/c1-16-8-3-2-7-13(16)10-14(17)11-5-4-6-12(15)9-11;1-7(2,3,4,5)6/h2-9,13H,10H2,1H3;/q;-1/p+1
InChIKeyANUKRSBGQNYZOW-UHFFFAOYSA-O
MW438.15 g/mol
LogP6.90
Rot. Bonds3

About 1-(3-bromophenyl)-2-(1-methyl-2H-pyridin-2-yl)ethanone;hydron;hexafluorophosphate

1-(3-bromophenyl)-2-(1-methyl-2H-pyridin-2-yl)ethanone;hydron;hexafluorophosphate (PubChem CID 174429537) has the molecular formula C14H15BrF6NOP and a molecular weight of 438.15 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-(1-methyl-2H-pyridin-2-yl)ethanone;hydron;hexafluorophosphate.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-(1-methyl-2H-pyridin-2-yl)ethanone;hydron;hexafluorophosphate
PubChem CID174429537
Molecular FormulaC14H15BrF6NOP
Molecular Weight438.15 g/mol
Exact Mass437.00
IUPAC Name1-(3-bromophenyl)-2-(1-methyl-2H-pyridin-2-yl)ethanone;hydron;hexafluorophosphate
SMILESCN1C=CC=CC1CC(=O)c1cccc(Br)c1.F[P-](F)(F)(F)(F)F.[H+]
InChIInChI=1S/C14H14BrNO.F6P/c1-16-8-3-2-7-13(16)10-14(17)11-5-4-6-12(15)9-11;1-7(2,3,4,5)6/h2-9,13H,10H2,1H3;/q;-1/p+1
InChIKeyANUKRSBGQNYZOW-UHFFFAOYSA-O
XLogP6.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.15
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-2-(1-methyl-2H-pyridin-2-yl)ethanone
CID 158243985
1-(3-bromophenyl)-2-(1-methyl-2H-pyridin-2-yl)ethanone;iodic acid
CID 158243984
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
1-(3-bromophenyl)butan-1-one
CID 18417701
3-amino-1-(3-bromophenyl)propan-1-one;hydrochloride
CID 91971197
1-(3-bromophenyl)-2-cyclopentylethanone
CID 62620769
1-(3-bromophenyl)dodecan-1-one
CID 146009457
1-(3-bromophenyl)-2-iodoethanone
CID 22380807
1-(3-bromophenyl)-2-tert-butylsulfanylethanone
CID 43218967
1-(3-bromophenyl)-2-(propylamino)ethanone
CID 82102333
1-(3-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-one
CID 24727811
1-(3-bromophenyl)-2-(thian-4-yl)ethanone
CID 83136559

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-(1-methyl-2H-pyridin-2-yl)ethanone;hydron;hexafluorophosphate?
The IUPAC name of 1-(3-bromophenyl)-2-(1-methyl-2H-pyridin-2-yl)ethanone;hydron;hexafluorophosphate (CID 174429537) is 1-(3-bromophenyl)-2-(1-methyl-2H-pyridin-2-yl)ethanone;hydron;hexafluorophosphate.
What is the SMILES notation for 1-(3-bromophenyl)-2-(1-methyl-2H-pyridin-2-yl)ethanone;hydron;hexafluorophosphate?
The canonical SMILES for 1-(3-bromophenyl)-2-(1-methyl-2H-pyridin-2-yl)ethanone;hydron;hexafluorophosphate is CN1C=CC=CC1CC(=O)c1cccc(Br)c1.F[P-](F)(F)(F)(F)F.[H+].
What is the InChIKey of 1-(3-bromophenyl)-2-(1-methyl-2H-pyridin-2-yl)ethanone;hydron;hexafluorophosphate?
The InChIKey is ANUKRSBGQNYZOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14BrNO.F6P/c1-16-8-3-2-7-13(16)10-14(17)11-5-4-6-12(15)9-11;1-7(2,3,4,5)6/h2-9,13H,10H2,1H3;/q;-1/p+1.
What are the key properties of 1-(3-bromophenyl)-2-(1-methyl-2H-pyridin-2-yl)ethanone;hydron;hexafluorophosphate?
1-(3-bromophenyl)-2-(1-methyl-2H-pyridin-2-yl)ethanone;hydron;hexafluorophosphate has a molecular weight of 438.15 g/mol, XLogP of 6.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-(1-methyl-2H-pyridin-2-yl)ethanone;hydron;hexafluorophosphate is sourced from PubChem (CID 174429537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).