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

C18H18FNO — CID 653885

IUPAC4-(1,3-dihydroisoindol-2-yl)-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1Cc2ccccc2C1)c1ccc(F)cc1
InChIInChI=1S/C18H18FNO/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
InChIKeyKBAKFQWFCALQPM-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.80
Rot. Bonds5

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

4-(1,3-dihydroisoindol-2-yl)-1-(4-fluorophenyl)butan-1-one (PubChem CID 653885) has the molecular formula C18H18FNO and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-(1,3-dihydroisoindol-2-yl)-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-(1,3-dihydroisoindol-2-yl)-1-(4-fluorophenyl)butan-1-one
PubChem CID653885
Molecular FormulaC18H18FNO
Molecular Weight283.35 g/mol
Exact Mass283.14
IUPAC Name4-(1,3-dihydroisoindol-2-yl)-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1Cc2ccccc2C1)c1ccc(F)cc1
InChIInChI=1S/C18H18FNO/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
InChIKeyKBAKFQWFCALQPM-UHFFFAOYSA-N
XLogP3.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.80
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?
The IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-1-(4-fluorophenyl)butan-1-one (CID 653885) is 4-(1,3-dihydroisoindol-2-yl)-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-(1,3-dihydroisoindol-2-yl)-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-(1,3-dihydroisoindol-2-yl)-1-(4-fluorophenyl)butan-1-one is O=C(CCCN1Cc2ccccc2C1)c1ccc(F)cc1.
What is the InChIKey of 4-(1,3-dihydroisoindol-2-yl)-1-(4-fluorophenyl)butan-1-one?
The InChIKey is KBAKFQWFCALQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO/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.
What are the key properties of 4-(1,3-dihydroisoindol-2-yl)-1-(4-fluorophenyl)butan-1-one?
4-(1,3-dihydroisoindol-2-yl)-1-(4-fluorophenyl)butan-1-one has a molecular weight of 283.35 g/mol, XLogP of 3.80, 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 is sourced from PubChem (CID 653885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).