1-(4-bromo-3-chloro-2-fluorophenyl)propan-2-one;1-(4-bromo-3-chloro-2-hydroxyphenyl)propan-2-one

C18H15Br2Cl2FO3 — CID 167642036

IUPAC1-(4-bromo-3-chloro-2-fluorophenyl)propan-2-one;1-(4-bromo-3-chloro-2-hydroxyphenyl)propan-2-one
SMILESCC(=O)Cc1ccc(Br)c(Cl)c1F.CC(=O)Cc1ccc(Br)c(Cl)c1O
InChIInChI=1S/C9H7BrClFO.C9H8BrClO2/c1-5(13)4-6-2-3-7(10)8(11)9(6)12;1-5(12)4-6-2-3-7(10)8(11)9(6)13/h2-3H,4H2,1H3;2-3,13H,4H2,1H3
InChIKeyPHKQYAYNPGFHOU-UHFFFAOYSA-N
MW529.03 g/mol
LogP6.31
Rot. Bonds4

About 1-(4-bromo-3-chloro-2-fluorophenyl)propan-2-one;1-(4-bromo-3-chloro-2-hydroxyphenyl)propan-2-one

1-(4-bromo-3-chloro-2-fluorophenyl)propan-2-one;1-(4-bromo-3-chloro-2-hydroxyphenyl)propan-2-one (PubChem CID 167642036) has the molecular formula C18H15Br2Cl2FO3 and a molecular weight of 529.03 g/mol. Its IUPAC name is 1-(4-bromo-3-chloro-2-fluorophenyl)propan-2-one;1-(4-bromo-3-chloro-2-hydroxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-(4-bromo-3-chloro-2-fluorophenyl)propan-2-one;1-(4-bromo-3-chloro-2-hydroxyphenyl)propan-2-one
PubChem CID167642036
Molecular FormulaC18H15Br2Cl2FO3
Molecular Weight529.03 g/mol
Exact Mass525.87
IUPAC Name1-(4-bromo-3-chloro-2-fluorophenyl)propan-2-one;1-(4-bromo-3-chloro-2-hydroxyphenyl)propan-2-one
SMILESCC(=O)Cc1ccc(Br)c(Cl)c1F.CC(=O)Cc1ccc(Br)c(Cl)c1O
InChIInChI=1S/C9H7BrClFO.C9H8BrClO2/c1-5(13)4-6-2-3-7(10)8(11)9(6)12;1-5(12)4-6-2-3-7(10)8(11)9(6)13/h2-3H,4H2,1H3;2-3,13H,4H2,1H3
InChIKeyPHKQYAYNPGFHOU-UHFFFAOYSA-N
XLogP6.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.03
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)propan-2-one;1-(4-bromo-3-chloro-2-hydroxyphenyl)propan-2-one?
The IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)propan-2-one;1-(4-bromo-3-chloro-2-hydroxyphenyl)propan-2-one (CID 167642036) is 1-(4-bromo-3-chloro-2-fluorophenyl)propan-2-one;1-(4-bromo-3-chloro-2-hydroxyphenyl)propan-2-one.
What is the SMILES notation for 1-(4-bromo-3-chloro-2-fluorophenyl)propan-2-one;1-(4-bromo-3-chloro-2-hydroxyphenyl)propan-2-one?
The canonical SMILES for 1-(4-bromo-3-chloro-2-fluorophenyl)propan-2-one;1-(4-bromo-3-chloro-2-hydroxyphenyl)propan-2-one is CC(=O)Cc1ccc(Br)c(Cl)c1F.CC(=O)Cc1ccc(Br)c(Cl)c1O.
What is the InChIKey of 1-(4-bromo-3-chloro-2-fluorophenyl)propan-2-one;1-(4-bromo-3-chloro-2-hydroxyphenyl)propan-2-one?
The InChIKey is PHKQYAYNPGFHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClFO.C9H8BrClO2/c1-5(13)4-6-2-3-7(10)8(11)9(6)12;1-5(12)4-6-2-3-7(10)8(11)9(6)13/h2-3H,4H2,1H3;2-3,13H,4H2,1H3.
What are the key properties of 1-(4-bromo-3-chloro-2-fluorophenyl)propan-2-one;1-(4-bromo-3-chloro-2-hydroxyphenyl)propan-2-one?
1-(4-bromo-3-chloro-2-fluorophenyl)propan-2-one;1-(4-bromo-3-chloro-2-hydroxyphenyl)propan-2-one has a molecular weight of 529.03 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chloro-2-fluorophenyl)propan-2-one;1-(4-bromo-3-chloro-2-hydroxyphenyl)propan-2-one is sourced from PubChem (CID 167642036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).