(6-bromo-3-pyridinyl)-cyclopropylmethanone;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol

C19H17Br2F3N2O2 — CID 167584127

IUPAC(6-bromo-3-pyridinyl)-cyclopropylmethanone;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol
SMILESO=C(c1ccc(Br)nc1)C1CC1.OC(c1ccc(Br)nc1)(C1CC1)C(F)(F)F
InChIInChI=1S/C10H9BrF3NO.C9H8BrNO/c11-8-4-3-7(5-15-8)9(16,6-1-2-6)10(12,13)14;10-8-4-3-7(5-11-8)9(12)6-1-2-6/h3-6,16H,1-2H2;3-6H,1-2H2
InChIKeyHOFQNQMJNXHXFG-UHFFFAOYSA-N
MW522.16 g/mol
LogP5.44
Rot. Bonds4

About (6-bromo-3-pyridinyl)-cyclopropylmethanone;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol

(6-bromo-3-pyridinyl)-cyclopropylmethanone;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol (PubChem CID 167584127) has the molecular formula C19H17Br2F3N2O2 and a molecular weight of 522.16 g/mol. Its IUPAC name is (6-bromo-3-pyridinyl)-cyclopropylmethanone;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name(6-bromo-3-pyridinyl)-cyclopropylmethanone;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol
PubChem CID167584127
Molecular FormulaC19H17Br2F3N2O2
Molecular Weight522.16 g/mol
Exact Mass519.96
IUPAC Name(6-bromo-3-pyridinyl)-cyclopropylmethanone;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol
SMILESO=C(c1ccc(Br)nc1)C1CC1.OC(c1ccc(Br)nc1)(C1CC1)C(F)(F)F
InChIInChI=1S/C10H9BrF3NO.C9H8BrNO/c11-8-4-3-7(5-15-8)9(16,6-1-2-6)10(12,13)14;10-8-4-3-7(5-11-8)9(12)6-1-2-6/h3-6,16H,1-2H2;3-6H,1-2H2
InChIKeyHOFQNQMJNXHXFG-UHFFFAOYSA-N
XLogP5.44
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.16
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (6-bromo-3-pyridinyl)-cyclopropylmethanone;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol with MolForge

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Launch Full Analysis

Related Compounds

1-(5-Bromopyridin-3-yl)ethanone;2-(5-bromopyridin-3-yl)-1,1,1-trifluoropropan-2-ol
CID 158396497
5-Bromopyridine-3-carbaldehyde;1-(5-bromo-3-pyridinyl)-2,2,2-trifluoroethanol
CID 160498302
1-(5-Bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;trimethyl(trifluoromethyl)silane
CID 161016695
2-(5-Bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;2-hydroxy-1-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]ethanone;methane
CID 161919615
1-(6-Bromo-3-pyridinyl)-2,2,2-trifluoroethanol;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanone
CID 167566210
Tert-butyl 4-(6-bromopyridine-3-carbonyl)piperidine-1-carboxylate;tert-butyl 4-[1-(6-bromo-3-pyridinyl)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate
CID 167652332
6-Bromopyridine-3-carbaldehyde;1-(6-bromo-3-pyridinyl)-2,2,2-trifluoroethanol
CID 167668116
1-(6-Bromo-3-pyridinyl)ethanone;2-(6-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol
CID 167693535
6-Bromopyridine-3-carboxylic acid;2,5-dibromopyridine
CID 88403345
1-(2-Fluoro-3-pyridinyl)propan-1-ol;1-(2-fluoro-3-pyridinyl)propan-1-one
CID 157734930
CID 158147534
CID 158147534
CID 158989741
CID 158989741

Frequently Asked Questions

What is the IUPAC name of (6-bromo-3-pyridinyl)-cyclopropylmethanone;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol?
The IUPAC name of (6-bromo-3-pyridinyl)-cyclopropylmethanone;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol (CID 167584127) is (6-bromo-3-pyridinyl)-cyclopropylmethanone;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol.
What is the SMILES notation for (6-bromo-3-pyridinyl)-cyclopropylmethanone;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol?
The canonical SMILES for (6-bromo-3-pyridinyl)-cyclopropylmethanone;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol is O=C(c1ccc(Br)nc1)C1CC1.OC(c1ccc(Br)nc1)(C1CC1)C(F)(F)F.
What is the InChIKey of (6-bromo-3-pyridinyl)-cyclopropylmethanone;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol?
The InChIKey is HOFQNQMJNXHXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3NO.C9H8BrNO/c11-8-4-3-7(5-15-8)9(16,6-1-2-6)10(12,13)14;10-8-4-3-7(5-11-8)9(12)6-1-2-6/h3-6,16H,1-2H2;3-6H,1-2H2.
What are the key properties of (6-bromo-3-pyridinyl)-cyclopropylmethanone;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol?
(6-bromo-3-pyridinyl)-cyclopropylmethanone;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol has a molecular weight of 522.16 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3-pyridinyl)-cyclopropylmethanone;1-(6-bromo-3-pyridinyl)-1-cyclopropyl-2,2,2-trifluoroethanol is sourced from PubChem (CID 167584127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).