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

C13H14F3N3O — CID 62115615

IUPAC3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESNCCCc1nnc(Cc2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C13H14F3N3O/c14-13(15,16)10-5-3-9(4-6-10)8-12-19-18-11(20-12)2-1-7-17/h3-6H,1-2,7-8,17H2
InChIKeyQCMAPKIAMUOPQE-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.57
Rot. Bonds5

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

3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine (PubChem CID 62115615) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
PubChem CID62115615
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESNCCCc1nnc(Cc2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C13H14F3N3O/c14-13(15,16)10-5-3-9(4-6-10)8-12-19-18-11(20-12)2-1-7-17/h3-6H,1-2,7-8,17H2
InChIKeyQCMAPKIAMUOPQE-UHFFFAOYSA-N
XLogP2.57
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methylprop-2-en-1-yl)-3-{5-[3-(trifluoromethyl)benzyl]-1,3,4-oxadiazol-2-yl}propanamide
CID 16192373
N-(2,2,2-trifluoroethyl)-3-{5-[3-(trifluoromethyl)benzyl]-1,3,4-oxadiazol-2-yl}propanamide
CID 16192465
2-Benzyl-5-methyl-1,3,4-oxadiazole
CID 13004919
2-Benzyl-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole
CID 6618826
3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 42394452
2-(4-Fluorobenzyl)-5-isopropyl-1,3,4-oxadiazole
CID 53017549
2-Propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazole
CID 57551212
2-Methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazole
CID 68093530
2-[(4-Fluorophenyl)methyl]-5-methyl-1,3,4-oxadiazole
CID 89041806
2-[(2,4-Difluorophenyl)methyl]-5-ethyl-1,3,4-oxadiazole
CID 90392873
2-[(2,4-Difluorophenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazole
CID 90395023
2-[(2,4-Difluorophenyl)methyl]-5-methyl-1,3,4-oxadiazole
CID 90396878

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
The IUPAC name of 3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine (CID 62115615) is 3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine.
What is the SMILES notation for 3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
The canonical SMILES for 3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine is NCCCc1nnc(Cc2ccc(C(F)(F)F)cc2)o1.
What is the InChIKey of 3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
The InChIKey is QCMAPKIAMUOPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c14-13(15,16)10-5-3-9(4-6-10)8-12-19-18-11(20-12)2-1-7-17/h3-6H,1-2,7-8,17H2.
What are the key properties of 3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine has a molecular weight of 285.27 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 62115615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).