(2S)-3-(3-fluoropropylamino)-2-methylbutanenitrile

C8H15FN2 — CID 149303527

IUPAC(2S)-3-(3-fluoropropylamino)-2-methylbutanenitrile
SMILESCC(NCCCF)[C@H](C)C#N
InChIInChI=1S/C8H15FN2/c1-7(6-10)8(2)11-5-3-4-9/h7-8,11H,3-5H2,1-2H3/t7-,8?/m1/s1
InChIKeyXXFNEGHKZJOHPM-GVHYBUMESA-N
MW158.22 g/mol
LogP1.48
Rot. Bonds5

About (2S)-3-(3-fluoropropylamino)-2-methylbutanenitrile

(2S)-3-(3-fluoropropylamino)-2-methylbutanenitrile (PubChem CID 149303527) has the molecular formula C8H15FN2 and a molecular weight of 158.22 g/mol. Its IUPAC name is (2S)-3-(3-fluoropropylamino)-2-methylbutanenitrile.

Molecular Properties

Compound Name(2S)-3-(3-fluoropropylamino)-2-methylbutanenitrile
PubChem CID149303527
Molecular FormulaC8H15FN2
Molecular Weight158.22 g/mol
Exact Mass158.12
IUPAC Name(2S)-3-(3-fluoropropylamino)-2-methylbutanenitrile
SMILESCC(NCCCF)[C@H](C)C#N
InChIInChI=1S/C8H15FN2/c1-7(6-10)8(2)11-5-3-4-9/h7-8,11H,3-5H2,1-2H3/t7-,8?/m1/s1
InChIKeyXXFNEGHKZJOHPM-GVHYBUMESA-N
XLogP1.48
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 51.48
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'-Azanediyldibutanenitrile
CID 56035
3-Methyl-2-(methylamino)butanenitrile
CID 15677238
3-Fluoro-2-(methylamino)butanenitrile
CID 338883
3-Methyl-2-(2,2,2-trifluoroethylamino)butanenitrile
CID 61317694
4,4,4-Trifluoro-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 118103351
3-(2-Fluoroethylamino)butanenitrile
CID 126973653
2-(3-Fluoropropylamino)propanenitrile
CID 129101667
3-(1-Fluoropropan-2-ylamino)propanenitrile
CID 130928657
3-(4-Fluorobutan-2-ylamino)propanenitrile
CID 143050568
(2S)-3-(2-fluoroethylamino)-2-methylpropanenitrile
CID 147358419
(3R)-3-(2-fluoroethylamino)-2-methylbutanenitrile
CID 153103547
(2S)-3-(2-fluoroethylamino)-2-methylbutanenitrile
CID 153103548

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-fluoropropylamino)-2-methylbutanenitrile?
The IUPAC name of (2S)-3-(3-fluoropropylamino)-2-methylbutanenitrile (CID 149303527) is (2S)-3-(3-fluoropropylamino)-2-methylbutanenitrile.
What is the SMILES notation for (2S)-3-(3-fluoropropylamino)-2-methylbutanenitrile?
The canonical SMILES for (2S)-3-(3-fluoropropylamino)-2-methylbutanenitrile is CC(NCCCF)[C@H](C)C#N.
What is the InChIKey of (2S)-3-(3-fluoropropylamino)-2-methylbutanenitrile?
The InChIKey is XXFNEGHKZJOHPM-GVHYBUMESA-N. The full InChI is InChI=1S/C8H15FN2/c1-7(6-10)8(2)11-5-3-4-9/h7-8,11H,3-5H2,1-2H3/t7-,8?/m1/s1.
What are the key properties of (2S)-3-(3-fluoropropylamino)-2-methylbutanenitrile?
(2S)-3-(3-fluoropropylamino)-2-methylbutanenitrile has a molecular weight of 158.22 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-fluoropropylamino)-2-methylbutanenitrile is sourced from PubChem (CID 149303527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).