5-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-one

C12H11BrClF3O — CID 146009577

IUPAC5-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-one
SMILESO=C(CCCCBr)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H11BrClF3O/c13-6-2-1-3-11(18)9-7-8(12(15,16)17)4-5-10(9)14/h4-5,7H,1-3,6H2
InChIKeyJXUARCUCMPPBJG-UHFFFAOYSA-N
MW343.57 g/mol
LogP5.11
Rot. Bonds5

About 5-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-one

5-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-one (PubChem CID 146009577) has the molecular formula C12H11BrClF3O and a molecular weight of 343.57 g/mol. Its IUPAC name is 5-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-one.

Molecular Properties

Compound Name5-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-one
PubChem CID146009577
Molecular FormulaC12H11BrClF3O
Molecular Weight343.57 g/mol
Exact Mass341.96
IUPAC Name5-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-one
SMILESO=C(CCCCBr)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H11BrClF3O/c13-6-2-1-3-11(18)9-7-8(12(15,16)17)4-5-10(9)14/h4-5,7H,1-3,6H2
InChIKeyJXUARCUCMPPBJG-UHFFFAOYSA-N
XLogP5.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.57
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146009587
2-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanone
CID 2783183
5-bromo-1-[4-chloro-3-(trifluoromethyl)phenyl]pentan-1-one
CID 146008489
5-bromo-1-[3-chloro-4-(trifluoromethyl)phenyl]pentan-1-one
CID 146009408
3-bromo-1-[2-nitro-5-(trifluoromethyl)phenyl]propan-1-one
CID 134624624
3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propan-1-one
CID 134622834
1-(5-tert-butyl-2-chlorophenyl)pentan-1-one
CID 83988564
2-chloro-5-(trifluoromethyl)benzamide;dihydrochloride
CID 22563834
5-bromo-1-(3-chloro-4-fluorophenyl)pentan-1-one
CID 146005628
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
3-bromo-1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-one
CID 134625236
4-bromo-1-(2-chlorophenyl)butan-1-one
CID 139813923

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-one?
The IUPAC name of 5-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-one (CID 146009577) is 5-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-one.
What is the SMILES notation for 5-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-one?
The canonical SMILES for 5-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-one is O=C(CCCCBr)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 5-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-one?
The InChIKey is JXUARCUCMPPBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClF3O/c13-6-2-1-3-11(18)9-7-8(12(15,16)17)4-5-10(9)14/h4-5,7H,1-3,6H2.
What are the key properties of 5-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-one?
5-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-one has a molecular weight of 343.57 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-one is sourced from PubChem (CID 146009577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).