N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine

C9H11F6N3O — CID 103310910

IUPACN-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(C(C(F)(F)F)C(F)(F)F)o1
InChIInChI=1S/C9H11F6N3O/c1-2-3-16-4-5-17-18-7(19-5)6(8(10,11)12)9(13,14)15/h6,16H,2-4H2,1H3
InChIKeyYHKKYCUADCZGAT-UHFFFAOYSA-N
MW291.20 g/mol
LogP2.78
Rot. Bonds5

About N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine

N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (PubChem CID 103310910) has the molecular formula C9H11F6N3O and a molecular weight of 291.20 g/mol. Its IUPAC name is N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
PubChem CID103310910
Molecular FormulaC9H11F6N3O
Molecular Weight291.20 g/mol
Exact Mass291.08
IUPAC NameN-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(C(C(F)(F)F)C(F)(F)F)o1
InChIInChI=1S/C9H11F6N3O/c1-2-3-16-4-5-17-18-7(19-5)6(8(10,11)12)9(13,14)15/h6,16H,2-4H2,1H3
InChIKeyYHKKYCUADCZGAT-UHFFFAOYSA-N
XLogP2.78
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.20
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (CID 103310910) is N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(C(C(F)(F)F)C(F)(F)F)o1.
What is the InChIKey of N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is YHKKYCUADCZGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F6N3O/c1-2-3-16-4-5-17-18-7(19-5)6(8(10,11)12)9(13,14)15/h6,16H,2-4H2,1H3.
What are the key properties of N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 291.20 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 103310910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).