(4-bromo-3-chloro-2-fluorophenyl)-pyridin-4-ylmethanone

C12H6BrClFNO — CID 106761695

IUPAC(4-bromo-3-chloro-2-fluorophenyl)-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C12H6BrClFNO/c13-9-2-1-8(11(15)10(9)14)12(17)7-3-5-16-6-4-7/h1-6H
InChIKeyTXPVYWZDEVGPMS-UHFFFAOYSA-N
MW314.54 g/mol
LogP3.87
Rot. Bonds2

About (4-bromo-3-chloro-2-fluorophenyl)-pyridin-4-ylmethanone

(4-bromo-3-chloro-2-fluorophenyl)-pyridin-4-ylmethanone (PubChem CID 106761695) has the molecular formula C12H6BrClFNO and a molecular weight of 314.54 g/mol. Its IUPAC name is (4-bromo-3-chloro-2-fluorophenyl)-pyridin-4-ylmethanone.

Molecular Properties

Compound Name(4-bromo-3-chloro-2-fluorophenyl)-pyridin-4-ylmethanone
PubChem CID106761695
Molecular FormulaC12H6BrClFNO
Molecular Weight314.54 g/mol
Exact Mass312.93
IUPAC Name(4-bromo-3-chloro-2-fluorophenyl)-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C12H6BrClFNO/c13-9-2-1-8(11(15)10(9)14)12(17)7-3-5-16-6-4-7/h1-6H
InChIKeyTXPVYWZDEVGPMS-UHFFFAOYSA-N
XLogP3.87
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.54
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[4-(aminomethyl)phenyl]-(4-bromo-3-chloro-2-fluorophenyl)methanone
CID 106763911
(4-bromo-3-chloro-2-fluorophenyl)-(6-chloro-3-pyridinyl)methanone
CID 106761864
(4-bromo-3-chloro-2-fluorophenyl)-(1-methylpyrazol-4-yl)methanone
CID 106761787
(4-bromo-3-chloro-2-fluorophenyl)-(4-fluoro-3-methylphenyl)methanone
CID 106761714
(4-bromo-3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methanone
CID 106761878
(4-bromo-3-chloro-2-fluorophenyl)-(1-methylimidazol-2-yl)methanone
CID 106761879
(4-bromo-3-chloro-2-fluorophenyl)-(2-bromo-5-methylphenyl)methanone
CID 106764260
(4-bromo-3-chloro-2-fluorophenyl)-(2,5-dibromothiophen-3-yl)methanone
CID 107967891
(4-bromo-3-chloro-2-fluorophenyl)-(5-bromo-2-fluorophenyl)methanone
CID 106761942
(4-bromo-3-chloro-2-fluorophenyl)-(1-methylpyrazol-3-yl)methanone
CID 106761788
(4-bromo-3-chloro-2-fluorophenyl)-(4,5-dibromothiophen-2-yl)methanone
CID 106764125
(4-bromo-3-chloro-2-fluorophenyl)-(4-methyl-1,3-thiazol-5-yl)methanone
CID 106764329

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-chloro-2-fluorophenyl)-pyridin-4-ylmethanone?
The IUPAC name of (4-bromo-3-chloro-2-fluorophenyl)-pyridin-4-ylmethanone (CID 106761695) is (4-bromo-3-chloro-2-fluorophenyl)-pyridin-4-ylmethanone.
What is the SMILES notation for (4-bromo-3-chloro-2-fluorophenyl)-pyridin-4-ylmethanone?
The canonical SMILES for (4-bromo-3-chloro-2-fluorophenyl)-pyridin-4-ylmethanone is O=C(c1ccncc1)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of (4-bromo-3-chloro-2-fluorophenyl)-pyridin-4-ylmethanone?
The InChIKey is TXPVYWZDEVGPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrClFNO/c13-9-2-1-8(11(15)10(9)14)12(17)7-3-5-16-6-4-7/h1-6H.
What are the key properties of (4-bromo-3-chloro-2-fluorophenyl)-pyridin-4-ylmethanone?
(4-bromo-3-chloro-2-fluorophenyl)-pyridin-4-ylmethanone has a molecular weight of 314.54 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-chloro-2-fluorophenyl)-pyridin-4-ylmethanone is sourced from PubChem (CID 106761695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).