4-[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)butan-1-one

C21H21BrFNO — CID 11741807

IUPAC4-[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CC=C(c2ccc(Br)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H21BrFNO/c22-19-7-3-16(4-8-19)17-11-14-24(15-12-17)13-1-2-21(25)18-5-9-20(23)10-6-18/h3-11H,1-2,12-15H2
InChIKeyRDGNOACOEMJXRF-UHFFFAOYSA-N
MW402.31 g/mol
LogP5.34
Rot. Bonds6

About 4-[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)butan-1-one

4-[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)butan-1-one (PubChem CID 11741807) has the molecular formula C21H21BrFNO and a molecular weight of 402.31 g/mol. Its IUPAC name is 4-[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)butan-1-one
PubChem CID11741807
Molecular FormulaC21H21BrFNO
Molecular Weight402.31 g/mol
Exact Mass401.08
IUPAC Name4-[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CC=C(c2ccc(Br)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H21BrFNO/c22-19-7-3-16(4-8-19)17-11-14-24(15-12-17)13-1-2-21(25)18-5-9-20(23)10-6-18/h3-11H,1-2,12-15H2
InChIKeyRDGNOACOEMJXRF-UHFFFAOYSA-N
XLogP5.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.31
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)butan-1-one (CID 11741807) is 4-[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)butan-1-one is O=C(CCCN1CC=C(c2ccc(Br)cc2)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The InChIKey is RDGNOACOEMJXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFNO/c22-19-7-3-16(4-8-19)17-11-14-24(15-12-17)13-1-2-21(25)18-5-9-20(23)10-6-18/h3-11H,1-2,12-15H2.
What are the key properties of 4-[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)butan-1-one?
4-[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)butan-1-one has a molecular weight of 402.31 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 11741807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).