2-[(2-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carbonitrile

C16H13FN2 — CID 82163958

IUPAC2-[(2-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(Cc1ccccc1F)C2
InChIInChI=1S/C16H13FN2/c17-16-4-2-1-3-14(16)10-19-9-13-6-5-12(8-18)7-15(13)11-19/h1-7H,9-11H2
InChIKeyJWQXYOZKQBXEOO-UHFFFAOYSA-N
MW252.29 g/mol
LogP3.21
Rot. Bonds2

About 2-[(2-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carbonitrile

2-[(2-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carbonitrile (PubChem CID 82163958) has the molecular formula C16H13FN2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carbonitrile.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carbonitrile
PubChem CID82163958
Molecular FormulaC16H13FN2
Molecular Weight252.29 g/mol
Exact Mass252.11
IUPAC Name2-[(2-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)CN(Cc1ccccc1F)C2
InChIInChI=1S/C16H13FN2/c17-16-4-2-1-3-14(16)10-19-9-13-6-5-12(8-18)7-15(13)11-19/h1-7H,9-11H2
InChIKeyJWQXYOZKQBXEOO-UHFFFAOYSA-N
XLogP3.21
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzonitrile
CID 62205553
2-(pyridin-3-ylmethyl)-1,3-dihydroisoindole-5-carbonitrile
CID 82163939
4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
CID 24693249
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
CID 79411069
3-[[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]amino]methyl]benzonitrile
CID 56814886
4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile
CID 63336896
2-(1-benzylpiperidin-4-yl)-1,3-dihydroisoindole-5-carbonitrile
CID 94778714
3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 24703537
4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 28744995
4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorobenzonitrile
CID 24698831
4-cyano-2-fluoro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide
CID 1299535

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carbonitrile?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carbonitrile (CID 82163958) is 2-[(2-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carbonitrile.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carbonitrile?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carbonitrile is N#Cc1ccc2c(c1)CN(Cc1ccccc1F)C2.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carbonitrile?
The InChIKey is JWQXYOZKQBXEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2/c17-16-4-2-1-3-14(16)10-19-9-13-6-5-12(8-18)7-15(13)11-19/h1-7H,9-11H2.
What are the key properties of 2-[(2-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carbonitrile?
2-[(2-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carbonitrile has a molecular weight of 252.29 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carbonitrile is sourced from PubChem (CID 82163958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).