3-(4-fluorobutan-2-ylamino)propanenitrile

C7H13FN2 — CID 143050568

IUPAC3-(4-fluorobutan-2-ylamino)propanenitrile
SMILESCC(CCF)NCCC#N
InChIInChI=1S/C7H13FN2/c1-7(3-4-8)10-6-2-5-9/h7,10H,2-4,6H2,1H3
InChIKeyZIXZBRQAHLVDJK-UHFFFAOYSA-N
MW144.19 g/mol
LogP1.24
Rot. Bonds5

About 3-(4-fluorobutan-2-ylamino)propanenitrile

3-(4-fluorobutan-2-ylamino)propanenitrile (PubChem CID 143050568) has the molecular formula C7H13FN2 and a molecular weight of 144.19 g/mol. Its IUPAC name is 3-(4-fluorobutan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name3-(4-fluorobutan-2-ylamino)propanenitrile
PubChem CID143050568
Molecular FormulaC7H13FN2
Molecular Weight144.19 g/mol
Exact Mass144.11
IUPAC Name3-(4-fluorobutan-2-ylamino)propanenitrile
SMILESCC(CCF)NCCC#N
InChIInChI=1S/C7H13FN2/c1-7(3-4-8)10-6-2-5-9/h7,10H,2-4,6H2,1H3
InChIKeyZIXZBRQAHLVDJK-UHFFFAOYSA-N
XLogP1.24
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 51.24
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorobutan-2-ylamino)propanenitrile?
The IUPAC name of 3-(4-fluorobutan-2-ylamino)propanenitrile (CID 143050568) is 3-(4-fluorobutan-2-ylamino)propanenitrile.
What is the SMILES notation for 3-(4-fluorobutan-2-ylamino)propanenitrile?
The canonical SMILES for 3-(4-fluorobutan-2-ylamino)propanenitrile is CC(CCF)NCCC#N.
What is the InChIKey of 3-(4-fluorobutan-2-ylamino)propanenitrile?
The InChIKey is ZIXZBRQAHLVDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FN2/c1-7(3-4-8)10-6-2-5-9/h7,10H,2-4,6H2,1H3.
What are the key properties of 3-(4-fluorobutan-2-ylamino)propanenitrile?
3-(4-fluorobutan-2-ylamino)propanenitrile has a molecular weight of 144.19 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorobutan-2-ylamino)propanenitrile is sourced from PubChem (CID 143050568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).