(3-bromo-4-methylphenyl)-(2,5-difluoro-4-pyridinyl)methanone

C13H8BrF2NO — CID 112756042

IUPAC(3-bromo-4-methylphenyl)-(2,5-difluoro-4-pyridinyl)methanone
SMILESCc1ccc(C(=O)c2cc(F)ncc2F)cc1Br
InChIInChI=1S/C13H8BrF2NO/c1-7-2-3-8(4-10(7)14)13(18)9-5-12(16)17-6-11(9)15/h2-6H,1H3
InChIKeyUUDZMKSNLYSMSA-UHFFFAOYSA-N
MW312.11 g/mol
LogP3.66
Rot. Bonds2

About (3-bromo-4-methylphenyl)-(2,5-difluoro-4-pyridinyl)methanone

(3-bromo-4-methylphenyl)-(2,5-difluoro-4-pyridinyl)methanone (PubChem CID 112756042) has the molecular formula C13H8BrF2NO and a molecular weight of 312.11 g/mol. Its IUPAC name is (3-bromo-4-methylphenyl)-(2,5-difluoro-4-pyridinyl)methanone.

Molecular Properties

Compound Name(3-bromo-4-methylphenyl)-(2,5-difluoro-4-pyridinyl)methanone
PubChem CID112756042
Molecular FormulaC13H8BrF2NO
Molecular Weight312.11 g/mol
Exact Mass310.98
IUPAC Name(3-bromo-4-methylphenyl)-(2,5-difluoro-4-pyridinyl)methanone
SMILESCc1ccc(C(=O)c2cc(F)ncc2F)cc1Br
InChIInChI=1S/C13H8BrF2NO/c1-7-2-3-8(4-10(7)14)13(18)9-5-12(16)17-6-11(9)15/h2-6H,1H3
InChIKeyUUDZMKSNLYSMSA-UHFFFAOYSA-N
XLogP3.66
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.11
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-4-methylphenyl)-(2,4-difluorophenyl)methanone
CID 81472431
(3-bromo-4-methylphenyl)-(4-fluorophenyl)methanone
CID 79020160
(3-bromo-4-methylphenyl)-(2,5-dichlorophenyl)methanone
CID 81472655
(3-bromo-4-methylphenyl)-(2,3-dimethylphenyl)methanone
CID 112694096
(3-bromo-4-methylphenyl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 107291350
(3-bromo-4-fluorophenyl)-(4-methylnaphthalen-1-yl)methanone
CID 107949912
(3-bromo-4-methylphenyl)-(3-chloro-4-methylphenyl)methanone
CID 103693752
(4-bromo-2-methylphenyl)-(3-fluoro-4-methylphenyl)methanone
CID 103750489
(2-bromo-4-ethoxyphenyl)-(3-bromo-4-methylphenyl)methanone
CID 81471764
(3-bromo-4-fluorophenyl)-(2-chloro-4-fluoro-5-methylphenyl)methanone
CID 114019742
3-bromo-4-methylbenzenecarbothioic S-acid
CID 22745157
(5-chloro-2-fluorophenyl)-(3,4-dimethylphenyl)methanone
CID 43339976

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylphenyl)-(2,5-difluoro-4-pyridinyl)methanone?
The IUPAC name of (3-bromo-4-methylphenyl)-(2,5-difluoro-4-pyridinyl)methanone (CID 112756042) is (3-bromo-4-methylphenyl)-(2,5-difluoro-4-pyridinyl)methanone.
What is the SMILES notation for (3-bromo-4-methylphenyl)-(2,5-difluoro-4-pyridinyl)methanone?
The canonical SMILES for (3-bromo-4-methylphenyl)-(2,5-difluoro-4-pyridinyl)methanone is Cc1ccc(C(=O)c2cc(F)ncc2F)cc1Br.
What is the InChIKey of (3-bromo-4-methylphenyl)-(2,5-difluoro-4-pyridinyl)methanone?
The InChIKey is UUDZMKSNLYSMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2NO/c1-7-2-3-8(4-10(7)14)13(18)9-5-12(16)17-6-11(9)15/h2-6H,1H3.
What are the key properties of (3-bromo-4-methylphenyl)-(2,5-difluoro-4-pyridinyl)methanone?
(3-bromo-4-methylphenyl)-(2,5-difluoro-4-pyridinyl)methanone has a molecular weight of 312.11 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methylphenyl)-(2,5-difluoro-4-pyridinyl)methanone is sourced from PubChem (CID 112756042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).