1-[5-(4-bromophenyl)furan-2-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride

C18H21BrClNO2 — CID 19760879

IUPAC1-[5-(4-bromophenyl)furan-2-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride
SMILESCl.O=C(CCN1CCCCC1)c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C18H20BrNO2.ClH/c19-15-6-4-14(5-7-15)17-8-9-18(22-17)16(21)10-13-20-11-2-1-3-12-20;/h4-9H,1-3,10-13H2;1H
InChIKeyIGUHUZWDDPWTBQ-UHFFFAOYSA-N
MW398.73 g/mol
LogP5.19
Rot. Bonds5

About 1-[5-(4-bromophenyl)furan-2-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride

1-[5-(4-bromophenyl)furan-2-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride (PubChem CID 19760879) has the molecular formula C18H21BrClNO2 and a molecular weight of 398.73 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)furan-2-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[5-(4-bromophenyl)furan-2-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride
PubChem CID19760879
Molecular FormulaC18H21BrClNO2
Molecular Weight398.73 g/mol
Exact Mass397.04
IUPAC Name1-[5-(4-bromophenyl)furan-2-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride
SMILESCl.O=C(CCN1CCCCC1)c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C18H20BrNO2.ClH/c19-15-6-4-14(5-7-15)17-8-9-18(22-17)16(21)10-13-20-11-2-1-3-12-20;/h4-9H,1-3,10-13H2;1H
InChIKeyIGUHUZWDDPWTBQ-UHFFFAOYSA-N
XLogP5.19
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.73
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromophenyl)furan-2-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride?
The IUPAC name of 1-[5-(4-bromophenyl)furan-2-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride (CID 19760879) is 1-[5-(4-bromophenyl)furan-2-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[5-(4-bromophenyl)furan-2-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[5-(4-bromophenyl)furan-2-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride is Cl.O=C(CCN1CCCCC1)c1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 1-[5-(4-bromophenyl)furan-2-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride?
The InChIKey is IGUHUZWDDPWTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO2.ClH/c19-15-6-4-14(5-7-15)17-8-9-18(22-17)16(21)10-13-20-11-2-1-3-12-20;/h4-9H,1-3,10-13H2;1H.
What are the key properties of 1-[5-(4-bromophenyl)furan-2-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride?
1-[5-(4-bromophenyl)furan-2-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride has a molecular weight of 398.73 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromophenyl)furan-2-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride is sourced from PubChem (CID 19760879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).