(2-bromo-3,4-difluorophenyl)-(4-methoxy-2-methylphenyl)methanone

C15H11BrF2O2 — CID 107537932

IUPAC(2-bromo-3,4-difluorophenyl)-(4-methoxy-2-methylphenyl)methanone
SMILESCOc1ccc(C(=O)c2ccc(F)c(F)c2Br)c(C)c1
InChIInChI=1S/C15H11BrF2O2/c1-8-7-9(20-2)3-4-10(8)15(19)11-5-6-12(17)14(18)13(11)16/h3-7H,1-2H3
InChIKeyNSANDEFBSQNFTC-UHFFFAOYSA-N
MW341.15 g/mol
LogP4.28
Rot. Bonds3

About (2-bromo-3,4-difluorophenyl)-(4-methoxy-2-methylphenyl)methanone

(2-bromo-3,4-difluorophenyl)-(4-methoxy-2-methylphenyl)methanone (PubChem CID 107537932) has the molecular formula C15H11BrF2O2 and a molecular weight of 341.15 g/mol. Its IUPAC name is (2-bromo-3,4-difluorophenyl)-(4-methoxy-2-methylphenyl)methanone.

Molecular Properties

Compound Name(2-bromo-3,4-difluorophenyl)-(4-methoxy-2-methylphenyl)methanone
PubChem CID107537932
Molecular FormulaC15H11BrF2O2
Molecular Weight341.15 g/mol
Exact Mass339.99
IUPAC Name(2-bromo-3,4-difluorophenyl)-(4-methoxy-2-methylphenyl)methanone
SMILESCOc1ccc(C(=O)c2ccc(F)c(F)c2Br)c(C)c1
InChIInChI=1S/C15H11BrF2O2/c1-8-7-9(20-2)3-4-10(8)15(19)11-5-6-12(17)14(18)13(11)16/h3-7H,1-2H3
InChIKeyNSANDEFBSQNFTC-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 54.28
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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Frequently Asked Questions

What is the IUPAC name of (2-bromo-3,4-difluorophenyl)-(4-methoxy-2-methylphenyl)methanone?
The IUPAC name of (2-bromo-3,4-difluorophenyl)-(4-methoxy-2-methylphenyl)methanone (CID 107537932) is (2-bromo-3,4-difluorophenyl)-(4-methoxy-2-methylphenyl)methanone.
What is the SMILES notation for (2-bromo-3,4-difluorophenyl)-(4-methoxy-2-methylphenyl)methanone?
The canonical SMILES for (2-bromo-3,4-difluorophenyl)-(4-methoxy-2-methylphenyl)methanone is COc1ccc(C(=O)c2ccc(F)c(F)c2Br)c(C)c1.
What is the InChIKey of (2-bromo-3,4-difluorophenyl)-(4-methoxy-2-methylphenyl)methanone?
The InChIKey is NSANDEFBSQNFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2O2/c1-8-7-9(20-2)3-4-10(8)15(19)11-5-6-12(17)14(18)13(11)16/h3-7H,1-2H3.
What are the key properties of (2-bromo-3,4-difluorophenyl)-(4-methoxy-2-methylphenyl)methanone?
(2-bromo-3,4-difluorophenyl)-(4-methoxy-2-methylphenyl)methanone has a molecular weight of 341.15 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3,4-difluorophenyl)-(4-methoxy-2-methylphenyl)methanone is sourced from PubChem (CID 107537932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).