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

C17H8Br2F8O — CID 139698449

IUPACbis[3-(bromomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1c(C(F)(F)F)ccc(CBr)c1F)c1c(C(F)(F)F)ccc(CBr)c1F
InChIInChI=1S/C17H8Br2F8O/c18-5-7-1-3-9(16(22,23)24)11(13(7)20)15(28)12-10(17(25,26)27)4-2-8(6-19)14(12)21/h1-4H,5-6H2
InChIKeyBZZOHCINXVFCAU-UHFFFAOYSA-N
MW540.04 g/mol
LogP7.02
Rot. Bonds4

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

bis[3-(bromomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]methanone (PubChem CID 139698449) has the molecular formula C17H8Br2F8O and a molecular weight of 540.04 g/mol. Its IUPAC name is bis[3-(bromomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Namebis[3-(bromomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]methanone
PubChem CID139698449
Molecular FormulaC17H8Br2F8O
Molecular Weight540.04 g/mol
Exact Mass537.88
IUPAC Namebis[3-(bromomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1c(C(F)(F)F)ccc(CBr)c1F)c1c(C(F)(F)F)ccc(CBr)c1F
InChIInChI=1S/C17H8Br2F8O/c18-5-7-1-3-9(16(22,23)24)11(13(7)20)15(28)12-10(17(25,26)27)4-2-8(6-19)14(12)21/h1-4H,5-6H2
InChIKeyBZZOHCINXVFCAU-UHFFFAOYSA-N
XLogP7.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.04
LogP ≤ 57.02
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

bis[3-(bromomethyl)-2-methoxy-6-(trifluoromethyl)phenyl]methanone
CID 139698520
3-bromo-1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene
CID 171007707
2-(bromomethyl)-3-fluoro-1,4-bis(trifluoromethyl)benzene
CID 134623922
4-(bromomethyl)-3-(trifluoromethyl)benzoic acid
CID 23145893
2-(bromomethyl)-4,5-bis(trifluoromethyl)phenol
CID 118851209
ethyl 3-(bromomethyl)-2,6-difluorobenzoate
CID 171016702
3-[2,3-difluoro-4-(trifluoromethyl)phenyl]propanoic acid
CID 67079520
1-(chloromethyl)-2,3-difluoro-4-(trifluoromethyl)benzene
CID 121234690
1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]propan-1-one
CID 118854855
1-(bromomethyl)-2,4-difluoro-5-(trifluoromethyl)benzene
CID 122237187
2-(bromomethyl)-3-fluoro-4-(trifluoromethyl)aniline
CID 134630714
6-bromo-2-fluoro-3-(trifluoromethyl)benzoic acid
CID 10171656

Frequently Asked Questions

What is the IUPAC name of bis[3-(bromomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]methanone?
The IUPAC name of bis[3-(bromomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]methanone (CID 139698449) is bis[3-(bromomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for bis[3-(bromomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for bis[3-(bromomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]methanone is O=C(c1c(C(F)(F)F)ccc(CBr)c1F)c1c(C(F)(F)F)ccc(CBr)c1F.
What is the InChIKey of bis[3-(bromomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]methanone?
The InChIKey is BZZOHCINXVFCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Br2F8O/c18-5-7-1-3-9(16(22,23)24)11(13(7)20)15(28)12-10(17(25,26)27)4-2-8(6-19)14(12)21/h1-4H,5-6H2.
What are the key properties of bis[3-(bromomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]methanone?
bis[3-(bromomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]methanone has a molecular weight of 540.04 g/mol, XLogP of 7.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(bromomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 139698449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).