2-[(6-amino-2,3-dihydroindol-1-yl)methyl]-4-fluorobenzonitrile

C16H14FN3 — CID 107906091

IUPAC2-[(6-amino-2,3-dihydroindol-1-yl)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CN1CCc2ccc(N)cc21
InChIInChI=1S/C16H14FN3/c17-14-3-1-12(9-18)13(7-14)10-20-6-5-11-2-4-15(19)8-16(11)20/h1-4,7-8H,5-6,10,19H2
InChIKeyLDVNEGZAJUMZBO-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.84
Rot. Bonds2

About 2-[(6-amino-2,3-dihydroindol-1-yl)methyl]-4-fluorobenzonitrile

2-[(6-amino-2,3-dihydroindol-1-yl)methyl]-4-fluorobenzonitrile (PubChem CID 107906091) has the molecular formula C16H14FN3 and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-[(6-amino-2,3-dihydroindol-1-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(6-amino-2,3-dihydroindol-1-yl)methyl]-4-fluorobenzonitrile
PubChem CID107906091
Molecular FormulaC16H14FN3
Molecular Weight267.31 g/mol
Exact Mass267.12
IUPAC Name2-[(6-amino-2,3-dihydroindol-1-yl)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CN1CCc2ccc(N)cc21
InChIInChI=1S/C16H14FN3/c17-14-3-1-12(9-18)13(7-14)10-20-6-5-11-2-4-15(19)8-16(11)20/h1-4,7-8H,5-6,10,19H2
InChIKeyLDVNEGZAJUMZBO-UHFFFAOYSA-N
XLogP2.84
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-[(6-fluoro-2,3-dihydroindol-1-yl)methyl]phenol
CID 103494091
4-[(6-amino-2,3-dihydroindol-1-yl)methyl]-3-methylbenzonitrile
CID 114484217
4-fluoro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzonitrile
CID 107903076
1-[(3-chloro-2-fluorophenyl)methyl]-2,3-dihydroindol-6-amine
CID 102856206
2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107902993
5-fluoro-2-(6-fluoro-2,3-dihydroindol-1-yl)benzonitrile
CID 103495541
2-[(2,4-dioxoimidazolidin-1-yl)methyl]-4-fluorobenzonitrile
CID 107909168
4-fluoro-2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile
CID 102794953
5-fluoro-2-[(6-fluoro-2,3-dihydroindol-1-yl)methyl]benzoic acid
CID 103503739
1-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dihydroindol-6-amine
CID 106264340
1-[(2,6-dichlorophenyl)methyl]-2,3-dihydroindol-6-amine
CID 29080631
1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dihydroindol-6-amine
CID 66363550

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-2,3-dihydroindol-1-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(6-amino-2,3-dihydroindol-1-yl)methyl]-4-fluorobenzonitrile (CID 107906091) is 2-[(6-amino-2,3-dihydroindol-1-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(6-amino-2,3-dihydroindol-1-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(6-amino-2,3-dihydroindol-1-yl)methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1CN1CCc2ccc(N)cc21.
What is the InChIKey of 2-[(6-amino-2,3-dihydroindol-1-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is LDVNEGZAJUMZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3/c17-14-3-1-12(9-18)13(7-14)10-20-6-5-11-2-4-15(19)8-16(11)20/h1-4,7-8H,5-6,10,19H2.
What are the key properties of 2-[(6-amino-2,3-dihydroindol-1-yl)methyl]-4-fluorobenzonitrile?
2-[(6-amino-2,3-dihydroindol-1-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 267.31 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-2,3-dihydroindol-1-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107906091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).