N-[[5-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine

C13H13F3N2O — CID 79146106

IUPACN-[[5-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1ncoc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H13F3N2O/c1-2-3-17-6-11-13(19-7-18-11)8-4-9(14)12(16)10(15)5-8/h4-5,7,17H,2-3,6H2,1H3
InChIKeyRKDKHUDLWSEJHM-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.26
Rot. Bonds5

About N-[[5-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine

N-[[5-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine (PubChem CID 79146106) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is N-[[5-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
PubChem CID79146106
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC NameN-[[5-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1ncoc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H13F3N2O/c1-2-3-17-6-11-13(19-7-18-11)8-4-9(14)12(16)10(15)5-8/h4-5,7,17H,2-3,6H2,1H3
InChIKeyRKDKHUDLWSEJHM-UHFFFAOYSA-N
XLogP3.26
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine (CID 79146106) is N-[[5-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine is CCCNCc1ncoc1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of N-[[5-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
The InChIKey is RKDKHUDLWSEJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c1-2-3-17-6-11-13(19-7-18-11)8-4-9(14)12(16)10(15)5-8/h4-5,7,17H,2-3,6H2,1H3.
What are the key properties of N-[[5-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine?
N-[[5-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine has a molecular weight of 270.25 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 79146106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).