bis[3-(bromomethyl)-2-methoxy-6-(trifluoromethyl)phenyl]methanone

C19H14Br2F6O3 — CID 139698520

IUPACbis[3-(bromomethyl)-2-methoxy-6-(trifluoromethyl)phenyl]methanone
SMILESCOc1c(CBr)ccc(C(F)(F)F)c1C(=O)c1c(C(F)(F)F)ccc(CBr)c1OC
InChIInChI=1S/C19H14Br2F6O3/c1-29-16-9(7-20)3-5-11(18(22,23)24)13(16)15(28)14-12(19(25,26)27)6-4-10(8-21)17(14)30-2/h3-6H,7-8H2,1-2H3
InChIKeyRCLLDODHLGYACS-UHFFFAOYSA-N
MW564.11 g/mol
LogP6.76
Rot. Bonds6

About bis[3-(bromomethyl)-2-methoxy-6-(trifluoromethyl)phenyl]methanone

bis[3-(bromomethyl)-2-methoxy-6-(trifluoromethyl)phenyl]methanone (PubChem CID 139698520) has the molecular formula C19H14Br2F6O3 and a molecular weight of 564.11 g/mol. Its IUPAC name is bis[3-(bromomethyl)-2-methoxy-6-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Namebis[3-(bromomethyl)-2-methoxy-6-(trifluoromethyl)phenyl]methanone
PubChem CID139698520
Molecular FormulaC19H14Br2F6O3
Molecular Weight564.11 g/mol
Exact Mass561.92
IUPAC Namebis[3-(bromomethyl)-2-methoxy-6-(trifluoromethyl)phenyl]methanone
SMILESCOc1c(CBr)ccc(C(F)(F)F)c1C(=O)c1c(C(F)(F)F)ccc(CBr)c1OC
InChIInChI=1S/C19H14Br2F6O3/c1-29-16-9(7-20)3-5-11(18(22,23)24)13(16)15(28)14-12(19(25,26)27)6-4-10(8-21)17(14)30-2/h3-6H,7-8H2,1-2H3
InChIKeyRCLLDODHLGYACS-UHFFFAOYSA-N
XLogP6.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.11
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis[3-(bromomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]methanone
CID 139698449
1,4-bis(bromomethyl)-2,3-dimethoxybenzene
CID 15760230
2-methoxy-4-(trifluoromethyl)benzene-1,3-dicarboxylic acid
CID 54088454
6-chloro-2-methoxy-3-(trifluoromethyl)benzoyl chloride
CID 171002787
[3-methoxy-2,4-bis(trifluoromethyl)phenyl]methanol
CID 119001225
5-bromo-1-(bromomethyl)-2-methoxy-3-(trifluoromethyl)benzene
CID 130153862
2-chloro-1-[6-chloro-2-methoxy-3-(trifluoromethyl)phenyl]ethanone
CID 171030175
methyl 3,4-bis(bromomethyl)-2-methoxybenzoate
CID 141367538
4-(bromomethyl)-3-(trifluoromethyl)benzoic acid
CID 23145893
methyl 2-(bromomethyl)-6-cyano-3-(trifluoromethyl)benzoate
CID 134646028
1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]propan-1-one
CID 118854855
1-bromo-4-(bromomethyl)-5-methoxy-2-(trifluoromethyl)benzene
CID 171003728

Frequently Asked Questions

What is the IUPAC name of bis[3-(bromomethyl)-2-methoxy-6-(trifluoromethyl)phenyl]methanone?
The IUPAC name of bis[3-(bromomethyl)-2-methoxy-6-(trifluoromethyl)phenyl]methanone (CID 139698520) is bis[3-(bromomethyl)-2-methoxy-6-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for bis[3-(bromomethyl)-2-methoxy-6-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for bis[3-(bromomethyl)-2-methoxy-6-(trifluoromethyl)phenyl]methanone is COc1c(CBr)ccc(C(F)(F)F)c1C(=O)c1c(C(F)(F)F)ccc(CBr)c1OC.
What is the InChIKey of bis[3-(bromomethyl)-2-methoxy-6-(trifluoromethyl)phenyl]methanone?
The InChIKey is RCLLDODHLGYACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Br2F6O3/c1-29-16-9(7-20)3-5-11(18(22,23)24)13(16)15(28)14-12(19(25,26)27)6-4-10(8-21)17(14)30-2/h3-6H,7-8H2,1-2H3.
What are the key properties of bis[3-(bromomethyl)-2-methoxy-6-(trifluoromethyl)phenyl]methanone?
bis[3-(bromomethyl)-2-methoxy-6-(trifluoromethyl)phenyl]methanone has a molecular weight of 564.11 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(bromomethyl)-2-methoxy-6-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 139698520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).