4-(1,3-dihydroisoindol-2-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride

C18H19ClFNO — CID 6603184

IUPAC4-(1,3-dihydroisoindol-2-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride
SMILESCl.O=C(CCCN1Cc2ccccc2C1)c1ccc(F)cc1
InChIInChI=1S/C18H18FNO.ClH/c19-17-9-7-14(8-10-17)18(21)6-3-11-20-12-15-4-1-2-5-16(15)13-20;/h1-2,4-5,7-10H,3,6,11-13H2;1H
InChIKeyXNQDBTJNYJGYKS-UHFFFAOYSA-N
MW319.81 g/mol
LogP4.23
Rot. Bonds5

About 4-(1,3-dihydroisoindol-2-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride

4-(1,3-dihydroisoindol-2-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride (PubChem CID 6603184) has the molecular formula C18H19ClFNO and a molecular weight of 319.81 g/mol. Its IUPAC name is 4-(1,3-dihydroisoindol-2-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-(1,3-dihydroisoindol-2-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride
PubChem CID6603184
Molecular FormulaC18H19ClFNO
Molecular Weight319.81 g/mol
Exact Mass319.11
IUPAC Name4-(1,3-dihydroisoindol-2-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride
SMILESCl.O=C(CCCN1Cc2ccccc2C1)c1ccc(F)cc1
InChIInChI=1S/C18H18FNO.ClH/c19-17-9-7-14(8-10-17)18(21)6-3-11-20-12-15-4-1-2-5-16(15)13-20;/h1-2,4-5,7-10H,3,6,11-13H2;1H
InChIKeyXNQDBTJNYJGYKS-UHFFFAOYSA-N
XLogP4.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride?
The IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride (CID 6603184) is 4-(1,3-dihydroisoindol-2-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride.
What is the SMILES notation for 4-(1,3-dihydroisoindol-2-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride?
The canonical SMILES for 4-(1,3-dihydroisoindol-2-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride is Cl.O=C(CCCN1Cc2ccccc2C1)c1ccc(F)cc1.
What is the InChIKey of 4-(1,3-dihydroisoindol-2-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride?
The InChIKey is XNQDBTJNYJGYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO.ClH/c19-17-9-7-14(8-10-17)18(21)6-3-11-20-12-15-4-1-2-5-16(15)13-20;/h1-2,4-5,7-10H,3,6,11-13H2;1H.
What are the key properties of 4-(1,3-dihydroisoindol-2-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride?
4-(1,3-dihydroisoindol-2-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride has a molecular weight of 319.81 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroisoindol-2-yl)-1-(4-fluorophenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 6603184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).