bis[2-(bromomethyl)-4-(trifluoromethyl)phenyl]methanone

C17H10Br2F6O — CID 139698594

IUPACbis[2-(bromomethyl)-4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1CBr)c1ccc(C(F)(F)F)cc1CBr
InChIInChI=1S/C17H10Br2F6O/c18-7-9-5-11(16(20,21)22)1-3-13(9)15(26)14-4-2-12(17(23,24)25)6-10(14)8-19/h1-6H,7-8H2
InChIKeyGANLTQWYOUXKKY-UHFFFAOYSA-N
MW504.06 g/mol
LogP6.74
Rot. Bonds4

About bis[2-(bromomethyl)-4-(trifluoromethyl)phenyl]methanone

bis[2-(bromomethyl)-4-(trifluoromethyl)phenyl]methanone (PubChem CID 139698594) has the molecular formula C17H10Br2F6O and a molecular weight of 504.06 g/mol. Its IUPAC name is bis[2-(bromomethyl)-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Namebis[2-(bromomethyl)-4-(trifluoromethyl)phenyl]methanone
PubChem CID139698594
Molecular FormulaC17H10Br2F6O
Molecular Weight504.06 g/mol
Exact Mass501.90
IUPAC Namebis[2-(bromomethyl)-4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1CBr)c1ccc(C(F)(F)F)cc1CBr
InChIInChI=1S/C17H10Br2F6O/c18-7-9-5-11(16(20,21)22)1-3-13(9)15(26)14-4-2-12(17(23,24)25)6-10(14)8-19/h1-6H,7-8H2
InChIKeyGANLTQWYOUXKKY-UHFFFAOYSA-N
XLogP6.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.06
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(bromomethyl)-5-(trifluoromethyl)phenyl]propan-2-one
CID 131281956
2-(2-bromoacetyl)-5-(trifluoromethyl)benzonitrile
CID 91882607
3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propan-1-one
CID 134622834
2-[2-(2-bromopropanoyl)-5-(trifluoromethyl)phenyl]acetonitrile
CID 170838069
2-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanone
CID 2783183
ethyl 2-(3-bromopropyl)-4-(trifluoromethyl)benzoate
CID 134644303
1-bromo-3-[2-bromo-4-(trifluoromethyl)phenyl]propan-2-one
CID 134616187
2-methyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 58764957
1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 57301024
3-bromo-1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-one
CID 134625236
2-amino-4-(trifluoromethyl)benzohydrazide;ethane
CID 145124989
2-ethyl-4-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 58764976

Frequently Asked Questions

What is the IUPAC name of bis[2-(bromomethyl)-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of bis[2-(bromomethyl)-4-(trifluoromethyl)phenyl]methanone (CID 139698594) is bis[2-(bromomethyl)-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for bis[2-(bromomethyl)-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for bis[2-(bromomethyl)-4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1CBr)c1ccc(C(F)(F)F)cc1CBr.
What is the InChIKey of bis[2-(bromomethyl)-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is GANLTQWYOUXKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Br2F6O/c18-7-9-5-11(16(20,21)22)1-3-13(9)15(26)14-4-2-12(17(23,24)25)6-10(14)8-19/h1-6H,7-8H2.
What are the key properties of bis[2-(bromomethyl)-4-(trifluoromethyl)phenyl]methanone?
bis[2-(bromomethyl)-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 504.06 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(bromomethyl)-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 139698594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).