4-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)propyl]-2-methylpyridine

C21H18BrClFN — CID 66666528

IUPAC4-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)propyl]-2-methylpyridine
SMILESCc1cc(CCC(c2ccc(Br)cc2)c2ccc(Cl)cc2F)ccn1
InChIInChI=1S/C21H18BrClFN/c1-14-12-15(10-11-25-14)2-8-19(16-3-5-17(22)6-4-16)20-9-7-18(23)13-21(20)24/h3-7,9-13,19H,2,8H2,1H3
InChIKeyIWHAOHQCPGPBJJ-UHFFFAOYSA-N
MW418.74 g/mol
LogP6.71
Rot. Bonds5

About 4-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)propyl]-2-methylpyridine

4-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)propyl]-2-methylpyridine (PubChem CID 66666528) has the molecular formula C21H18BrClFN and a molecular weight of 418.74 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)propyl]-2-methylpyridine.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)propyl]-2-methylpyridine
PubChem CID66666528
Molecular FormulaC21H18BrClFN
Molecular Weight418.74 g/mol
Exact Mass417.03
IUPAC Name4-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)propyl]-2-methylpyridine
SMILESCc1cc(CCC(c2ccc(Br)cc2)c2ccc(Cl)cc2F)ccn1
InChIInChI=1S/C21H18BrClFN/c1-14-12-15(10-11-25-14)2-8-19(16-3-5-17(22)6-4-16)20-9-7-18(23)13-21(20)24/h3-7,9-13,19H,2,8H2,1H3
InChIKeyIWHAOHQCPGPBJJ-UHFFFAOYSA-N
XLogP6.71
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.74
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)propyl]-2-methylpyridine?
The IUPAC name of 4-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)propyl]-2-methylpyridine (CID 66666528) is 4-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)propyl]-2-methylpyridine.
What is the SMILES notation for 4-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)propyl]-2-methylpyridine?
The canonical SMILES for 4-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)propyl]-2-methylpyridine is Cc1cc(CCC(c2ccc(Br)cc2)c2ccc(Cl)cc2F)ccn1.
What is the InChIKey of 4-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)propyl]-2-methylpyridine?
The InChIKey is IWHAOHQCPGPBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClFN/c1-14-12-15(10-11-25-14)2-8-19(16-3-5-17(22)6-4-16)20-9-7-18(23)13-21(20)24/h3-7,9-13,19H,2,8H2,1H3.
What are the key properties of 4-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)propyl]-2-methylpyridine?
4-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)propyl]-2-methylpyridine has a molecular weight of 418.74 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)propyl]-2-methylpyridine is sourced from PubChem (CID 66666528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).