1-[5-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-chloropropan-1-one

C11H9BrClF3O — CID 166641090

IUPAC1-[5-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-chloropropan-1-one
SMILESO=C(CCCl)c1cc(CBr)ccc1C(F)(F)F
InChIInChI=1S/C11H9BrClF3O/c12-6-7-1-2-9(11(14,15)16)8(5-7)10(17)3-4-13/h1-2,5H,3-4,6H2
InChIKeyPGTODCXHOONNCO-UHFFFAOYSA-N
MW329.54 g/mol
LogP4.41
Rot. Bonds4

About 1-[5-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-chloropropan-1-one

1-[5-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-chloropropan-1-one (PubChem CID 166641090) has the molecular formula C11H9BrClF3O and a molecular weight of 329.54 g/mol. Its IUPAC name is 1-[5-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-chloropropan-1-one.

Molecular Properties

Compound Name1-[5-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-chloropropan-1-one
PubChem CID166641090
Molecular FormulaC11H9BrClF3O
Molecular Weight329.54 g/mol
Exact Mass327.95
IUPAC Name1-[5-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-chloropropan-1-one
SMILESO=C(CCCl)c1cc(CBr)ccc1C(F)(F)F
InChIInChI=1S/C11H9BrClF3O/c12-6-7-1-2-9(11(14,15)16)8(5-7)10(17)3-4-13/h1-2,5H,3-4,6H2
InChIKeyPGTODCXHOONNCO-UHFFFAOYSA-N
XLogP4.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.54
LogP ≤ 54.41
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-[5-(bromomethyl)-2-ethylphenyl]-3-chloropropan-1-one
CID 131500040
1-[4-(bromomethyl)-2-methylsulfanylphenyl]-3-chloropropan-1-one
CID 131527600
3-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one
CID 134626215
4-(bromomethyl)-2-chloro-1-(trifluoromethyl)benzene
CID 23512765
3-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one
CID 134624971
5-(hydroxymethyl)-2-(trifluoromethyl)benzoic acid
CID 10867785
3-chloro-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one
CID 175668332
1-(2-bromo-4-ethylphenyl)-3-chloropropan-1-one
CID 118846965
3-chloro-1-[2-methoxy-3-(trifluoromethyl)phenyl]propan-1-one
CID 134625977
5-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzoic acid
CID 115050580
2-[4-bromo-3-(3-chloropropanoyl)phenyl]acetic acid
CID 118799114
3-chloro-1-[4-iodo-3-(trifluoromethyl)phenyl]propan-1-one
CID 134638127

Frequently Asked Questions

What is the IUPAC name of 1-[5-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-chloropropan-1-one?
The IUPAC name of 1-[5-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-chloropropan-1-one (CID 166641090) is 1-[5-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-chloropropan-1-one.
What is the SMILES notation for 1-[5-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-chloropropan-1-one?
The canonical SMILES for 1-[5-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-chloropropan-1-one is O=C(CCCl)c1cc(CBr)ccc1C(F)(F)F.
What is the InChIKey of 1-[5-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-chloropropan-1-one?
The InChIKey is PGTODCXHOONNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClF3O/c12-6-7-1-2-9(11(14,15)16)8(5-7)10(17)3-4-13/h1-2,5H,3-4,6H2.
What are the key properties of 1-[5-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-chloropropan-1-one?
1-[5-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-chloropropan-1-one has a molecular weight of 329.54 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-chloropropan-1-one is sourced from PubChem (CID 166641090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).