1-[2-(bromomethyl)-5-(trifluoromethyl)phenyl]propan-2-one

C11H10BrF3O — CID 131281956

IUPAC1-[2-(bromomethyl)-5-(trifluoromethyl)phenyl]propan-2-one
SMILESCC(=O)Cc1cc(C(F)(F)F)ccc1CBr
InChIInChI=1S/C11H10BrF3O/c1-7(16)4-9-5-10(11(13,14)15)3-2-8(9)6-12/h2-3,5H,4,6H2,1H3
InChIKeyFHGKWUCSHGNIOV-UHFFFAOYSA-N
MW295.10 g/mol
LogP3.73
Rot. Bonds3

About 1-[2-(bromomethyl)-5-(trifluoromethyl)phenyl]propan-2-one

1-[2-(bromomethyl)-5-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 131281956) has the molecular formula C11H10BrF3O and a molecular weight of 295.10 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-5-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)-5-(trifluoromethyl)phenyl]propan-2-one
PubChem CID131281956
Molecular FormulaC11H10BrF3O
Molecular Weight295.10 g/mol
Exact Mass293.99
IUPAC Name1-[2-(bromomethyl)-5-(trifluoromethyl)phenyl]propan-2-one
SMILESCC(=O)Cc1cc(C(F)(F)F)ccc1CBr
InChIInChI=1S/C11H10BrF3O/c1-7(16)4-9-5-10(11(13,14)15)3-2-8(9)6-12/h2-3,5H,4,6H2,1H3
InChIKeyFHGKWUCSHGNIOV-UHFFFAOYSA-N
XLogP3.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.10
LogP ≤ 53.73
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-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640652
bis[2-(bromomethyl)-4-(trifluoromethyl)phenyl]methanone
CID 139698594
1-[2-(bromomethyl)-5-methylsulfanylphenyl]propan-2-one
CID 131527587
4-[2-chloro-5-(trifluoromethyl)phenyl]butan-2-one
CID 82297621
1-[6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-2-one
CID 117196113
2-[2-(methoxymethyl)-5-(trifluoromethyl)phenyl]acetic acid
CID 91883910
2-[2-butyl-5-(trifluoromethyl)phenyl]acetic acid
CID 73333008
5-[2-methoxy-5-(trifluoromethyl)phenyl]pentan-2-one
CID 83921023
2-bromo-1-(bromomethyl)-4-(trifluoromethyl)benzene;2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 159745589
1-bromo-3-[2-bromo-4-(trifluoromethyl)phenyl]propan-2-one
CID 134616187
2-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid
CID 122036887
1-bromo-3-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]propan-2-one
CID 166641037

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-5-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-[2-(bromomethyl)-5-(trifluoromethyl)phenyl]propan-2-one (CID 131281956) is 1-[2-(bromomethyl)-5-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[2-(bromomethyl)-5-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[2-(bromomethyl)-5-(trifluoromethyl)phenyl]propan-2-one is CC(=O)Cc1cc(C(F)(F)F)ccc1CBr.
What is the InChIKey of 1-[2-(bromomethyl)-5-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is FHGKWUCSHGNIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O/c1-7(16)4-9-5-10(11(13,14)15)3-2-8(9)6-12/h2-3,5H,4,6H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-5-(trifluoromethyl)phenyl]propan-2-one?
1-[2-(bromomethyl)-5-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 295.10 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-5-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 131281956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).