3-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzonitrile

C16H13FN2 — CID 62205553

IUPAC3-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CN2Cc3ccccc3C2)c1
InChIInChI=1S/C16H13FN2/c17-16-6-5-12(8-18)7-15(16)11-19-9-13-3-1-2-4-14(13)10-19/h1-7H,9-11H2
InChIKeyNVWVMNCTAQACMJ-UHFFFAOYSA-N
MW252.29 g/mol
LogP3.21
Rot. Bonds2

About 3-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzonitrile

3-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzonitrile (PubChem CID 62205553) has the molecular formula C16H13FN2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 3-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzonitrile
PubChem CID62205553
Molecular FormulaC16H13FN2
Molecular Weight252.29 g/mol
Exact Mass252.11
IUPAC Name3-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CN2Cc3ccccc3C2)c1
InChIInChI=1S/C16H13FN2/c17-16-6-5-12(8-18)7-15(16)11-19-9-13-3-1-2-4-14(13)10-19/h1-7H,9-11H2
InChIKeyNVWVMNCTAQACMJ-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

2-[(2-fluorophenyl)methyl]-1,3-dihydroisoindole-5-carbonitrile
CID 82163958
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3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
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4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 28744995
1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile
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3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 61441581
4-fluoro-3-[[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]benzonitrile
CID 56810591
4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzonitrile
CID 17424186
4-fluoro-3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile
CID 64680346
3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 24703537
4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 61224808
3-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile
CID 63340295

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzonitrile?
The IUPAC name of 3-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzonitrile (CID 62205553) is 3-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzonitrile.
What is the SMILES notation for 3-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzonitrile?
The canonical SMILES for 3-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzonitrile is N#Cc1ccc(F)c(CN2Cc3ccccc3C2)c1.
What is the InChIKey of 3-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzonitrile?
The InChIKey is NVWVMNCTAQACMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2/c17-16-6-5-12(8-18)7-15(16)11-19-9-13-3-1-2-4-14(13)10-19/h1-7H,9-11H2.
What are the key properties of 3-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzonitrile?
3-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzonitrile 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 3-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzonitrile is sourced from PubChem (CID 62205553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).