4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3,5-difluorobenzonitrile

C16H13F2N3 — CID 105358064

IUPAC4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(NCc2ccc3c(c2)CNC3)c(F)c1
InChIInChI=1S/C16H13F2N3/c17-14-4-11(6-19)5-15(18)16(14)21-7-10-1-2-12-8-20-9-13(12)3-10/h1-5,20-21H,7-9H2
InChIKeyOFVVCEYVFGHDBE-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.05
Rot. Bonds3

About 4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3,5-difluorobenzonitrile

4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3,5-difluorobenzonitrile (PubChem CID 105358064) has the molecular formula C16H13F2N3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3,5-difluorobenzonitrile
PubChem CID105358064
Molecular FormulaC16H13F2N3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(NCc2ccc3c(c2)CNC3)c(F)c1
InChIInChI=1S/C16H13F2N3/c17-14-4-11(6-19)5-15(18)16(14)21-7-10-1-2-12-8-20-9-13(12)3-10/h1-5,20-21H,7-9H2
InChIKeyOFVVCEYVFGHDBE-UHFFFAOYSA-N
XLogP3.05
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chlorophenyl)methylamino]-3,5-difluorobenzonitrile
CID 78981100
2-bromo-4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3-fluorobenzonitrile
CID 107537786
4-[(3-bromophenyl)methylamino]-3,5-difluorobenzonitrile
CID 78988328
3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)pyrazine-2-carbonitrile
CID 105358018
3-(2,3-dihydro-1H-isoindol-5-ylmethylamino)pyridazine-4-carbonitrile
CID 105357834
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-4-nitroaniline
CID 105358185
5-bromo-2-(2,3-dihydro-1H-isoindol-5-ylmethylamino)benzonitrile
CID 105357850
4-[(4-cyano-2,6-difluoroanilino)methyl]-N-methylbenzenesulfonamide
CID 51101942
3,5-difluoro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile
CID 78955312
4-[(2,3,5,6-tetrafluoroanilino)methyl]benzonitrile
CID 107643632
3,5-difluoro-4-[(3,4,5-trimethoxyphenyl)methylamino]benzonitrile
CID 60609410
N-[(4-cyanophenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998461

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3,5-difluorobenzonitrile?
The IUPAC name of 4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3,5-difluorobenzonitrile (CID 105358064) is 4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3,5-difluorobenzonitrile?
The canonical SMILES for 4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3,5-difluorobenzonitrile is N#Cc1cc(F)c(NCc2ccc3c(c2)CNC3)c(F)c1.
What is the InChIKey of 4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3,5-difluorobenzonitrile?
The InChIKey is OFVVCEYVFGHDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3/c17-14-4-11(6-19)5-15(18)16(14)21-7-10-1-2-12-8-20-9-13(12)3-10/h1-5,20-21H,7-9H2.
What are the key properties of 4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3,5-difluorobenzonitrile?
4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3,5-difluorobenzonitrile has a molecular weight of 285.30 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3,5-difluorobenzonitrile is sourced from PubChem (CID 105358064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).