N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-propyl-1,3,4-oxadiazol-2-amine

C13H13F4N3O — CID 72916026

IUPACN-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-propyl-1,3,4-oxadiazol-2-amine
SMILESCCCc1nnc(NCc2ccc(C(F)(F)F)cc2F)o1
InChIInChI=1S/C13H13F4N3O/c1-2-3-11-19-20-12(21-11)18-7-8-4-5-9(6-10(8)14)13(15,16)17/h4-6H,2-3,7H2,1H3,(H,18,20)
InChIKeyPDXJFQAICFHEPE-UHFFFAOYSA-N
MW303.26 g/mol
LogP3.79
Rot. Bonds5

About N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-propyl-1,3,4-oxadiazol-2-amine

N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-propyl-1,3,4-oxadiazol-2-amine (PubChem CID 72916026) has the molecular formula C13H13F4N3O and a molecular weight of 303.26 g/mol. Its IUPAC name is N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-propyl-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-propyl-1,3,4-oxadiazol-2-amine
PubChem CID72916026
Molecular FormulaC13H13F4N3O
Molecular Weight303.26 g/mol
Exact Mass303.10
IUPAC NameN-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-propyl-1,3,4-oxadiazol-2-amine
SMILESCCCc1nnc(NCc2ccc(C(F)(F)F)cc2F)o1
InChIInChI=1S/C13H13F4N3O/c1-2-3-11-19-20-12(21-11)18-7-8-4-5-9(6-10(8)14)13(15,16)17/h4-6H,2-3,7H2,1H3,(H,18,20)
InChIKeyPDXJFQAICFHEPE-UHFFFAOYSA-N
XLogP3.79
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-propyl-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-propyl-1,3,4-oxadiazol-2-amine (CID 72916026) is N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-propyl-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-propyl-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-propyl-1,3,4-oxadiazol-2-amine is CCCc1nnc(NCc2ccc(C(F)(F)F)cc2F)o1.
What is the InChIKey of N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-propyl-1,3,4-oxadiazol-2-amine?
The InChIKey is PDXJFQAICFHEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N3O/c1-2-3-11-19-20-12(21-11)18-7-8-4-5-9(6-10(8)14)13(15,16)17/h4-6H,2-3,7H2,1H3,(H,18,20).
What are the key properties of N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-propyl-1,3,4-oxadiazol-2-amine?
N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-propyl-1,3,4-oxadiazol-2-amine has a molecular weight of 303.26 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-propyl-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 72916026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).