bis[2-(bromomethyl)-5-methyl-3-(trifluoromethyl)phenyl]methanone

C19H14Br2F6O — CID 139698527

IUPACbis[2-(bromomethyl)-5-methyl-3-(trifluoromethyl)phenyl]methanone
SMILESCc1cc(C(=O)c2cc(C)cc(C(F)(F)F)c2CBr)c(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C19H14Br2F6O/c1-9-3-11(13(7-20)15(5-9)18(22,23)24)17(28)12-4-10(2)6-16(14(12)8-21)19(25,26)27/h3-6H,7-8H2,1-2H3
InChIKeyMURWCCRFCWKKNM-UHFFFAOYSA-N
MW532.12 g/mol
LogP7.36
Rot. Bonds4

About bis[2-(bromomethyl)-5-methyl-3-(trifluoromethyl)phenyl]methanone

bis[2-(bromomethyl)-5-methyl-3-(trifluoromethyl)phenyl]methanone (PubChem CID 139698527) has the molecular formula C19H14Br2F6O and a molecular weight of 532.12 g/mol. Its IUPAC name is bis[2-(bromomethyl)-5-methyl-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Namebis[2-(bromomethyl)-5-methyl-3-(trifluoromethyl)phenyl]methanone
PubChem CID139698527
Molecular FormulaC19H14Br2F6O
Molecular Weight532.12 g/mol
Exact Mass529.93
IUPAC Namebis[2-(bromomethyl)-5-methyl-3-(trifluoromethyl)phenyl]methanone
SMILESCc1cc(C(=O)c2cc(C)cc(C(F)(F)F)c2CBr)c(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C19H14Br2F6O/c1-9-3-11(13(7-20)15(5-9)18(22,23)24)17(28)12-4-10(2)6-16(14(12)8-21)19(25,26)27/h3-6H,7-8H2,1-2H3
InChIKeyMURWCCRFCWKKNM-UHFFFAOYSA-N
XLogP7.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.12
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze bis[2-(bromomethyl)-5-methyl-3-(trifluoromethyl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[3-bromo-2-(bromomethyl)-5-methylphenyl]methanone
CID 139698646
2,5-dimethyl-3-(trifluoromethyl)benzoic acid;ethane
CID 177201270
5-methyl-2,3-bis(trifluoromethyl)benzoic acid
CID 119020616
ethyl 2-(bromomethyl)-5-cyano-3-(trifluoromethyl)benzoate
CID 134650780
2-(bromomethyl)-3,5-dimethylbenzoic acid
CID 171024686
1-[2-(difluoromethyl)-5-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 171032657
3-bromo-4-(bromomethyl)-5-(trifluoromethyl)benzoate
CID 151020014
bis[2-(bromomethyl)-3,4,5-trifluorophenyl]methanone
CID 139698700
5-methyl-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-1,3-bis(trifluoromethyl)benzene
CID 21350863
methyl 2-(bromomethyl)-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)benzoate
CID 169179659
2-cyano-5-methyl-3-(trifluoromethyl)benzamide
CID 171031445
1-(bromomethyl)-2-methyl-4,5-bis(trifluoromethyl)benzene
CID 135743210

Frequently Asked Questions

What is the IUPAC name of bis[2-(bromomethyl)-5-methyl-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of bis[2-(bromomethyl)-5-methyl-3-(trifluoromethyl)phenyl]methanone (CID 139698527) is bis[2-(bromomethyl)-5-methyl-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for bis[2-(bromomethyl)-5-methyl-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for bis[2-(bromomethyl)-5-methyl-3-(trifluoromethyl)phenyl]methanone is Cc1cc(C(=O)c2cc(C)cc(C(F)(F)F)c2CBr)c(CBr)c(C(F)(F)F)c1.
What is the InChIKey of bis[2-(bromomethyl)-5-methyl-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is MURWCCRFCWKKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Br2F6O/c1-9-3-11(13(7-20)15(5-9)18(22,23)24)17(28)12-4-10(2)6-16(14(12)8-21)19(25,26)27/h3-6H,7-8H2,1-2H3.
What are the key properties of bis[2-(bromomethyl)-5-methyl-3-(trifluoromethyl)phenyl]methanone?
bis[2-(bromomethyl)-5-methyl-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 532.12 g/mol, XLogP of 7.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(bromomethyl)-5-methyl-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 139698527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).