3-[[3-(3-fluorophenyl)cyclobutyl]amino]propanenitrile

C13H15FN2 — CID 43634823

IUPAC3-[[3-(3-fluorophenyl)cyclobutyl]amino]propanenitrile
SMILESN#CCCNC1CC(c2cccc(F)c2)C1
InChIInChI=1S/C13H15FN2/c14-12-4-1-3-10(7-12)11-8-13(9-11)16-6-2-5-15/h1,3-4,7,11,13,16H,2,6,8-9H2
InChIKeyMLZSCBFJTSDIAX-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.57
Rot. Bonds4

About 3-[[3-(3-fluorophenyl)cyclobutyl]amino]propanenitrile

3-[[3-(3-fluorophenyl)cyclobutyl]amino]propanenitrile (PubChem CID 43634823) has the molecular formula C13H15FN2 and a molecular weight of 218.28 g/mol. Its IUPAC name is 3-[[3-(3-fluorophenyl)cyclobutyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[3-(3-fluorophenyl)cyclobutyl]amino]propanenitrile
PubChem CID43634823
Molecular FormulaC13H15FN2
Molecular Weight218.28 g/mol
Exact Mass218.12
IUPAC Name3-[[3-(3-fluorophenyl)cyclobutyl]amino]propanenitrile
SMILESN#CCCNC1CC(c2cccc(F)c2)C1
InChIInChI=1S/C13H15FN2/c14-12-4-1-3-10(7-12)11-8-13(9-11)16-6-2-5-15/h1,3-4,7,11,13,16H,2,6,8-9H2
InChIKeyMLZSCBFJTSDIAX-UHFFFAOYSA-N
XLogP2.57
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.57
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

3-(3-fluorophenyl)-N-pent-3-ynylcyclobutan-1-amine
CID 116643185
3-[(3-phenylcyclobutyl)amino]propanenitrile
CID 43632270
N'-[3-(3-fluorophenyl)cyclobutyl]butane-1,4-diamine
CID 60895802
3-(3-fluorophenyl)-N-prop-2-ynylcyclobutan-1-amine
CID 43632505
N-[3-(3-fluorophenyl)cyclobutyl]hydroxylamine
CID 82686213
3-(3-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]cyclobutan-1-amine
CID 65232395
3-(3-fluorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclobutan-1-amine
CID 80682298
N-[(4-ethylcyclohexyl)methyl]-3-(3-fluorophenyl)cyclobutan-1-amine
CID 63451775
2-fluoro-5-[[3-(3-fluorophenyl)cyclobutyl]amino]benzonitrile
CID 62317861
N-(2-ethoxy-2-methylpropyl)-3-(3-fluorophenyl)cyclobutan-1-amine
CID 114940872
2-[[3-(3-fluorophenyl)cyclobutyl]amino]cyclopentane-1-carbonitrile
CID 55153111
3-(3-fluorophenyl)-N-(2-piperidin-1-ylpropyl)cyclobutan-1-amine
CID 61018189

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-fluorophenyl)cyclobutyl]amino]propanenitrile?
The IUPAC name of 3-[[3-(3-fluorophenyl)cyclobutyl]amino]propanenitrile (CID 43634823) is 3-[[3-(3-fluorophenyl)cyclobutyl]amino]propanenitrile.
What is the SMILES notation for 3-[[3-(3-fluorophenyl)cyclobutyl]amino]propanenitrile?
The canonical SMILES for 3-[[3-(3-fluorophenyl)cyclobutyl]amino]propanenitrile is N#CCCNC1CC(c2cccc(F)c2)C1.
What is the InChIKey of 3-[[3-(3-fluorophenyl)cyclobutyl]amino]propanenitrile?
The InChIKey is MLZSCBFJTSDIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2/c14-12-4-1-3-10(7-12)11-8-13(9-11)16-6-2-5-15/h1,3-4,7,11,13,16H,2,6,8-9H2.
What are the key properties of 3-[[3-(3-fluorophenyl)cyclobutyl]amino]propanenitrile?
3-[[3-(3-fluorophenyl)cyclobutyl]amino]propanenitrile has a molecular weight of 218.28 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-fluorophenyl)cyclobutyl]amino]propanenitrile is sourced from PubChem (CID 43634823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).