2-[5-(2-methyloxiran-2-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline

C18H14F3N3O2 — CID 146885562

IUPAC2-[5-(2-methyloxiran-2-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline
SMILESCC1(c2nnc(-c3ccccc3Nc3ccc(C(F)(F)F)cc3)o2)CO1
InChIInChI=1S/C18H14F3N3O2/c1-17(10-25-17)16-24-23-15(26-16)13-4-2-3-5-14(13)22-12-8-6-11(7-9-12)18(19,20)21/h2-9,22H,10H2,1H3
InChIKeySVSQTUOPINUQDX-UHFFFAOYSA-N
MW361.32 g/mol
LogP4.74
Rot. Bonds4

About 2-[5-(2-methyloxiran-2-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline

2-[5-(2-methyloxiran-2-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline (PubChem CID 146885562) has the molecular formula C18H14F3N3O2 and a molecular weight of 361.32 g/mol. Its IUPAC name is 2-[5-(2-methyloxiran-2-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name2-[5-(2-methyloxiran-2-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline
PubChem CID146885562
Molecular FormulaC18H14F3N3O2
Molecular Weight361.32 g/mol
Exact Mass361.10
IUPAC Name2-[5-(2-methyloxiran-2-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline
SMILESCC1(c2nnc(-c3ccccc3Nc3ccc(C(F)(F)F)cc3)o2)CO1
InChIInChI=1S/C18H14F3N3O2/c1-17(10-25-17)16-24-23-15(26-16)13-4-2-3-5-14(13)22-12-8-6-11(7-9-12)18(19,20)21/h2-9,22H,10H2,1H3
InChIKeySVSQTUOPINUQDX-UHFFFAOYSA-N
XLogP4.74
TPSA63.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methyloxiran-2-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 2-[5-(2-methyloxiran-2-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline (CID 146885562) is 2-[5-(2-methyloxiran-2-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 2-[5-(2-methyloxiran-2-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 2-[5-(2-methyloxiran-2-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline is CC1(c2nnc(-c3ccccc3Nc3ccc(C(F)(F)F)cc3)o2)CO1.
What is the InChIKey of 2-[5-(2-methyloxiran-2-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline?
The InChIKey is SVSQTUOPINUQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2/c1-17(10-25-17)16-24-23-15(26-16)13-4-2-3-5-14(13)22-12-8-6-11(7-9-12)18(19,20)21/h2-9,22H,10H2,1H3.
What are the key properties of 2-[5-(2-methyloxiran-2-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline?
2-[5-(2-methyloxiran-2-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline has a molecular weight of 361.32 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methyloxiran-2-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 146885562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).