3,3,3-trifluoro-2-[(pent-1-yn-3-ylamino)methyl]propanenitrile

C9H11F3N2 — CID 106229423

IUPAC3,3,3-trifluoro-2-[(pent-1-yn-3-ylamino)methyl]propanenitrile
SMILESC#CC(CC)NCC(C#N)C(F)(F)F
InChIInChI=1S/C9H11F3N2/c1-3-8(4-2)14-6-7(5-13)9(10,11)12/h1,7-8,14H,4,6H2,2H3
InChIKeyYENSLPYWPTUFBD-UHFFFAOYSA-N
MW204.19 g/mol
LogP1.69
Rot. Bonds4

About 3,3,3-trifluoro-2-[(pent-1-yn-3-ylamino)methyl]propanenitrile

3,3,3-trifluoro-2-[(pent-1-yn-3-ylamino)methyl]propanenitrile (PubChem CID 106229423) has the molecular formula C9H11F3N2 and a molecular weight of 204.19 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(pent-1-yn-3-ylamino)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(pent-1-yn-3-ylamino)methyl]propanenitrile
PubChem CID106229423
Molecular FormulaC9H11F3N2
Molecular Weight204.19 g/mol
Exact Mass204.09
IUPAC Name3,3,3-trifluoro-2-[(pent-1-yn-3-ylamino)methyl]propanenitrile
SMILESC#CC(CC)NCC(C#N)C(F)(F)F
InChIInChI=1S/C9H11F3N2/c1-3-8(4-2)14-6-7(5-13)9(10,11)12/h1,7-8,14H,4,6H2,2H3
InChIKeyYENSLPYWPTUFBD-UHFFFAOYSA-N
XLogP1.69
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-2-[(hexan-3-ylamino)methyl]propanenitrile
CID 103367211
2-[[1-(diethylamino)propan-2-ylamino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367206
N-tert-butyl-2-[(2-cyano-3,3,3-trifluoropropyl)amino]propanamide
CID 103367511
3,3,3-trifluoro-2-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]propanenitrile
CID 103367626
3,3,3-trifluoro-2-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]propanenitrile
CID 103367515
2-methyl-3-(pent-1-yn-3-ylamino)propanoic acid
CID 106228890
4-[1-[(2-cyano-3,3,3-trifluoropropyl)amino]ethyl]benzonitrile
CID 103367077
3,3,3-trifluoro-2-[(piperidin-1-ylamino)methyl]propanenitrile
CID 103367484
3,3,3-trifluoro-N-pent-1-yn-3-yl-2-(trifluoromethyl)propanamide
CID 106227765
3,3,3-trifluoro-2-[[1-(4-fluorophenyl)propan-2-ylamino]methyl]propanenitrile
CID 103367260
3,3,3-trifluoro-2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]propanenitrile
CID 103367449
N-butylpent-1-yn-3-amine
CID 57076598

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(pent-1-yn-3-ylamino)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(pent-1-yn-3-ylamino)methyl]propanenitrile (CID 106229423) is 3,3,3-trifluoro-2-[(pent-1-yn-3-ylamino)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(pent-1-yn-3-ylamino)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(pent-1-yn-3-ylamino)methyl]propanenitrile is C#CC(CC)NCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(pent-1-yn-3-ylamino)methyl]propanenitrile?
The InChIKey is YENSLPYWPTUFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2/c1-3-8(4-2)14-6-7(5-13)9(10,11)12/h1,7-8,14H,4,6H2,2H3.
What are the key properties of 3,3,3-trifluoro-2-[(pent-1-yn-3-ylamino)methyl]propanenitrile?
3,3,3-trifluoro-2-[(pent-1-yn-3-ylamino)methyl]propanenitrile has a molecular weight of 204.19 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(pent-1-yn-3-ylamino)methyl]propanenitrile is sourced from PubChem (CID 106229423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).