3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-1-one

C21H16BrClFNO — CID 66666708

IUPAC3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
SMILESCc1cc(C(=O)CC(c2ccc(Br)cc2)c2ccc(Cl)cc2F)ccn1
InChIInChI=1S/C21H16BrClFNO/c1-13-10-15(8-9-25-13)21(26)12-19(14-2-4-16(22)5-3-14)18-7-6-17(23)11-20(18)24/h2-11,19H,12H2,1H3
InChIKeyRDCSFJVACGETIQ-UHFFFAOYSA-N
MW432.72 g/mol
LogP6.35
Rot. Bonds5

About 3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-1-one

3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-1-one (PubChem CID 66666708) has the molecular formula C21H16BrClFNO and a molecular weight of 432.72 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
PubChem CID66666708
Molecular FormulaC21H16BrClFNO
Molecular Weight432.72 g/mol
Exact Mass431.01
IUPAC Name3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
SMILESCc1cc(C(=O)CC(c2ccc(Br)cc2)c2ccc(Cl)cc2F)ccn1
InChIInChI=1S/C21H16BrClFNO/c1-13-10-15(8-9-25-13)21(26)12-19(14-2-4-16(22)5-3-14)18-7-6-17(23)11-20(18)24/h2-11,19H,12H2,1H3
InChIKeyRDCSFJVACGETIQ-UHFFFAOYSA-N
XLogP6.35
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.72
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-1-one?
The IUPAC name of 3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-1-one (CID 66666708) is 3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-1-one?
The canonical SMILES for 3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-1-one is Cc1cc(C(=O)CC(c2ccc(Br)cc2)c2ccc(Cl)cc2F)ccn1.
What is the InChIKey of 3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-1-one?
The InChIKey is RDCSFJVACGETIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClFNO/c1-13-10-15(8-9-25-13)21(26)12-19(14-2-4-16(22)5-3-14)18-7-6-17(23)11-20(18)24/h2-11,19H,12H2,1H3.
What are the key properties of 3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-1-one?
3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-1-one has a molecular weight of 432.72 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-1-one is sourced from PubChem (CID 66666708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).