3-(1-fluoropropan-2-ylamino)propanenitrile

C6H11FN2 — CID 130928657

IUPAC3-(1-fluoropropan-2-ylamino)propanenitrile
SMILESCC(CF)NCCC#N
InChIInChI=1S/C6H11FN2/c1-6(5-7)9-4-2-3-8/h6,9H,2,4-5H2,1H3
InChIKeyBFYUFRNUZHMENB-UHFFFAOYSA-N
MW130.17 g/mol
LogP0.85
Rot. Bonds4

About 3-(1-fluoropropan-2-ylamino)propanenitrile

3-(1-fluoropropan-2-ylamino)propanenitrile (PubChem CID 130928657) has the molecular formula C6H11FN2 and a molecular weight of 130.17 g/mol. Its IUPAC name is 3-(1-fluoropropan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name3-(1-fluoropropan-2-ylamino)propanenitrile
PubChem CID130928657
Molecular FormulaC6H11FN2
Molecular Weight130.17 g/mol
Exact Mass130.09
IUPAC Name3-(1-fluoropropan-2-ylamino)propanenitrile
SMILESCC(CF)NCCC#N
InChIInChI=1S/C6H11FN2/c1-6(5-7)9-4-2-3-8/h6,9H,2,4-5H2,1H3
InChIKeyBFYUFRNUZHMENB-UHFFFAOYSA-N
XLogP0.85
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.17
LogP ≤ 50.85
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-(1-fluoropropan-2-ylamino)propanenitrile?
The IUPAC name of 3-(1-fluoropropan-2-ylamino)propanenitrile (CID 130928657) is 3-(1-fluoropropan-2-ylamino)propanenitrile.
What is the SMILES notation for 3-(1-fluoropropan-2-ylamino)propanenitrile?
The canonical SMILES for 3-(1-fluoropropan-2-ylamino)propanenitrile is CC(CF)NCCC#N.
What is the InChIKey of 3-(1-fluoropropan-2-ylamino)propanenitrile?
The InChIKey is BFYUFRNUZHMENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11FN2/c1-6(5-7)9-4-2-3-8/h6,9H,2,4-5H2,1H3.
What are the key properties of 3-(1-fluoropropan-2-ylamino)propanenitrile?
3-(1-fluoropropan-2-ylamino)propanenitrile has a molecular weight of 130.17 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluoropropan-2-ylamino)propanenitrile is sourced from PubChem (CID 130928657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).