1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-2-phenylpropan-1-one

C16H13BrClFO — CID 105398381

IUPAC1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-2-phenylpropan-1-one
SMILESCC(C)(C(=O)c1cc(Cl)c(Br)cc1F)c1ccccc1
InChIInChI=1S/C16H13BrClFO/c1-16(2,10-6-4-3-5-7-10)15(20)11-8-13(18)12(17)9-14(11)19/h3-9H,1-2H3
InChIKeyRXMQQETYIBJOEK-UHFFFAOYSA-N
MW355.63 g/mol
LogP5.40
Rot. Bonds3

About 1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-2-phenylpropan-1-one

1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-2-phenylpropan-1-one (PubChem CID 105398381) has the molecular formula C16H13BrClFO and a molecular weight of 355.63 g/mol. Its IUPAC name is 1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-2-phenylpropan-1-one.

Molecular Properties

Compound Name1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-2-phenylpropan-1-one
PubChem CID105398381
Molecular FormulaC16H13BrClFO
Molecular Weight355.63 g/mol
Exact Mass353.98
IUPAC Name1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-2-phenylpropan-1-one
SMILESCC(C)(C(=O)c1cc(Cl)c(Br)cc1F)c1ccccc1
InChIInChI=1S/C16H13BrClFO/c1-16(2,10-6-4-3-5-7-10)15(20)11-8-13(18)12(17)9-14(11)19/h3-9H,1-2H3
InChIKeyRXMQQETYIBJOEK-UHFFFAOYSA-N
XLogP5.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.63
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4,5-difluorophenyl)-2-methyl-2-phenylpropan-1-one
CID 107475705
1-(4-bromo-5-chloro-2-fluorophenyl)-2-chloropropan-1-one
CID 105398210
(4-bromo-5-chloro-2-fluorophenyl)-(3-bromo-2-methylphenyl)methanone
CID 105398350
1-(4-fluoro-3-methylphenyl)-2-methyl-2-phenylpropan-1-one
CID 63084504
1-bromo-2-chloro-4-(1-chloro-2-methyl-2-phenylpropyl)-5-fluorobenzene
CID 105399802
1-(4-chlorophenyl)-2-methyl-2-phenylpropan-1-one
CID 43160394
(4-bromo-5-chloro-2-fluorophenyl)-(4-chlorophenyl)methanone
CID 105398339
1-(3-fluoro-4-pyridinyl)-2-methyl-2-phenylpropan-1-one
CID 104737833
(4-bromo-5-chloro-2-fluorophenyl)-(2-bromo-4-chlorophenyl)methanone
CID 107987246
(4-bromo-5-chloro-2-fluorophenyl)-(4-bromo-2-chlorophenyl)methanone
CID 105398380
(2-amino-6-methylphenyl)-(4-bromo-5-chloro-2-fluorophenyl)methanone
CID 105400288
(4-bromo-5-chloro-2-fluorophenyl)-[2-(difluoromethoxy)phenyl]methanone
CID 105398427

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-2-phenylpropan-1-one?
The IUPAC name of 1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-2-phenylpropan-1-one (CID 105398381) is 1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-2-phenylpropan-1-one.
What is the SMILES notation for 1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-2-phenylpropan-1-one?
The canonical SMILES for 1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-2-phenylpropan-1-one is CC(C)(C(=O)c1cc(Cl)c(Br)cc1F)c1ccccc1.
What is the InChIKey of 1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-2-phenylpropan-1-one?
The InChIKey is RXMQQETYIBJOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClFO/c1-16(2,10-6-4-3-5-7-10)15(20)11-8-13(18)12(17)9-14(11)19/h3-9H,1-2H3.
What are the key properties of 1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-2-phenylpropan-1-one?
1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-2-phenylpropan-1-one has a molecular weight of 355.63 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-2-phenylpropan-1-one is sourced from PubChem (CID 105398381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).