3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-amine

C12H11F4N3O — CID 62069880

IUPAC3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESNCCCc1nnc(-c2ccc(F)c(C(F)(F)F)c2)o1
InChIInChI=1S/C12H11F4N3O/c13-9-4-3-7(6-8(9)12(14,15)16)11-19-18-10(20-11)2-1-5-17/h3-4,6H,1-2,5,17H2
InChIKeyDNBHPVSMXBWFBY-UHFFFAOYSA-N
MW289.23 g/mol
LogP2.79
Rot. Bonds4

About 3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-amine

3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-amine (PubChem CID 62069880) has the molecular formula C12H11F4N3O and a molecular weight of 289.23 g/mol. Its IUPAC name is 3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
PubChem CID62069880
Molecular FormulaC12H11F4N3O
Molecular Weight289.23 g/mol
Exact Mass289.08
IUPAC Name3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESNCCCc1nnc(-c2ccc(F)c(C(F)(F)F)c2)o1
InChIInChI=1S/C12H11F4N3O/c13-9-4-3-7(6-8(9)12(14,15)16)11-19-18-10(20-11)2-1-5-17/h3-4,6H,1-2,5,17H2
InChIKeyDNBHPVSMXBWFBY-UHFFFAOYSA-N
XLogP2.79
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
The IUPAC name of 3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-amine (CID 62069880) is 3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-amine.
What is the SMILES notation for 3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
The canonical SMILES for 3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-amine is NCCCc1nnc(-c2ccc(F)c(C(F)(F)F)c2)o1.
What is the InChIKey of 3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
The InChIKey is DNBHPVSMXBWFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4N3O/c13-9-4-3-7(6-8(9)12(14,15)16)11-19-18-10(20-11)2-1-5-17/h3-4,6H,1-2,5,17H2.
What are the key properties of 3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-amine has a molecular weight of 289.23 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 62069880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).