3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]propanenitrile

C12H13FN2 — CID 115591788

IUPAC3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]propanenitrile
SMILESN#CCCNC1CCc2cc(F)ccc21
InChIInChI=1S/C12H13FN2/c13-10-3-4-11-9(8-10)2-5-12(11)15-7-1-6-14/h3-4,8,12,15H,1-2,5,7H2
InChIKeyFBTRQVZDNGQZCH-UHFFFAOYSA-N
MW204.25 g/mol
LogP2.32
Rot. Bonds3

About 3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]propanenitrile

3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]propanenitrile (PubChem CID 115591788) has the molecular formula C12H13FN2 and a molecular weight of 204.25 g/mol. Its IUPAC name is 3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]propanenitrile
PubChem CID115591788
Molecular FormulaC12H13FN2
Molecular Weight204.25 g/mol
Exact Mass204.11
IUPAC Name3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]propanenitrile
SMILESN#CCCNC1CCc2cc(F)ccc21
InChIInChI=1S/C12H13FN2/c13-10-3-4-11-9(8-10)2-5-12(11)15-7-1-6-14/h3-4,8,12,15H,1-2,5,7H2
InChIKeyFBTRQVZDNGQZCH-UHFFFAOYSA-N
XLogP2.32
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-N-(2-methylsulfanylethyl)-2,3-dihydro-1H-inden-1-amine
CID 115706133
5-fluoro-N-octyl-2,3-dihydro-1H-inden-1-amine
CID 116531093
5-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]pentan-1-ol
CID 107303158
4-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenoxy]butanenitrile
CID 119109120
2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylurea
CID 116531124
methyl 3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]propanoate
CID 116530837
N-[2-(2,2-difluoroethoxy)ethyl]-5-fluoro-2,3-dihydro-1H-inden-1-amine
CID 103082723
N-(cyclohexylmethyl)-5-fluoro-2,3-dihydro-1H-inden-1-amine
CID 116530842
3-[[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propanenitrile
CID 28728583
5-fluoro-N-(3-propan-2-yloxypropyl)-2,3-dihydro-1H-inden-1-amine
CID 113259796
5-fluoro-N-[2-(2-methylpropoxy)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 115713623
N-ethyl-3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]propanamide
CID 116531134

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]propanenitrile?
The IUPAC name of 3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]propanenitrile (CID 115591788) is 3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]propanenitrile.
What is the SMILES notation for 3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]propanenitrile?
The canonical SMILES for 3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]propanenitrile is N#CCCNC1CCc2cc(F)ccc21.
What is the InChIKey of 3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]propanenitrile?
The InChIKey is FBTRQVZDNGQZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2/c13-10-3-4-11-9(8-10)2-5-12(11)15-7-1-6-14/h3-4,8,12,15H,1-2,5,7H2.
What are the key properties of 3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]propanenitrile?
3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]propanenitrile has a molecular weight of 204.25 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]propanenitrile is sourced from PubChem (CID 115591788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).