4-(1,3-dihydroisoindol-2-yl)-3,5-difluorobenzonitrile

C15H10F2N2 — CID 78945837

IUPAC4-(1,3-dihydroisoindol-2-yl)-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(N2Cc3ccccc3C2)c(F)c1
InChIInChI=1S/C15H10F2N2/c16-13-5-10(7-18)6-14(17)15(13)19-8-11-3-1-2-4-12(11)9-19/h1-6H,8-9H2
InChIKeyQUEYPQWDZVQDAH-UHFFFAOYSA-N
MW256.26 g/mol
LogP3.36
Rot. Bonds1

About 4-(1,3-dihydroisoindol-2-yl)-3,5-difluorobenzonitrile

4-(1,3-dihydroisoindol-2-yl)-3,5-difluorobenzonitrile (PubChem CID 78945837) has the molecular formula C15H10F2N2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 4-(1,3-dihydroisoindol-2-yl)-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(1,3-dihydroisoindol-2-yl)-3,5-difluorobenzonitrile
PubChem CID78945837
Molecular FormulaC15H10F2N2
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name4-(1,3-dihydroisoindol-2-yl)-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(N2Cc3ccccc3C2)c(F)c1
InChIInChI=1S/C15H10F2N2/c16-13-5-10(7-18)6-14(17)15(13)19-8-11-3-1-2-4-12(11)9-19/h1-6H,8-9H2
InChIKeyQUEYPQWDZVQDAH-UHFFFAOYSA-N
XLogP3.36
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 53.36
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)-3,5-difluorobenzonitrile?
The IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-3,5-difluorobenzonitrile (CID 78945837) is 4-(1,3-dihydroisoindol-2-yl)-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-(1,3-dihydroisoindol-2-yl)-3,5-difluorobenzonitrile?
The canonical SMILES for 4-(1,3-dihydroisoindol-2-yl)-3,5-difluorobenzonitrile is N#Cc1cc(F)c(N2Cc3ccccc3C2)c(F)c1.
What is the InChIKey of 4-(1,3-dihydroisoindol-2-yl)-3,5-difluorobenzonitrile?
The InChIKey is QUEYPQWDZVQDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N2/c16-13-5-10(7-18)6-14(17)15(13)19-8-11-3-1-2-4-12(11)9-19/h1-6H,8-9H2.
What are the key properties of 4-(1,3-dihydroisoindol-2-yl)-3,5-difluorobenzonitrile?
4-(1,3-dihydroisoindol-2-yl)-3,5-difluorobenzonitrile has a molecular weight of 256.26 g/mol, XLogP of 3.36, 1 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)-3,5-difluorobenzonitrile is sourced from PubChem (CID 78945837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).