N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline

C18H14F3N3O — CID 75378275

IUPACN-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline
SMILESFc1cc(-c2ccccc2NCc2nnc(C3CC3)o2)cc(F)c1F
InChIInChI=1S/C18H14F3N3O/c19-13-7-11(8-14(20)17(13)21)12-3-1-2-4-15(12)22-9-16-23-24-18(25-16)10-5-6-10/h1-4,7-8,10,22H,5-6,9H2
InChIKeyYLCKRZVBLTXNKS-UHFFFAOYSA-N
MW345.32 g/mol
LogP4.64
Rot. Bonds5

About N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline

N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline (PubChem CID 75378275) has the molecular formula C18H14F3N3O and a molecular weight of 345.32 g/mol. Its IUPAC name is N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline.

Molecular Properties

Compound NameN-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline
PubChem CID75378275
Molecular FormulaC18H14F3N3O
Molecular Weight345.32 g/mol
Exact Mass345.11
IUPAC NameN-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline
SMILESFc1cc(-c2ccccc2NCc2nnc(C3CC3)o2)cc(F)c1F
InChIInChI=1S/C18H14F3N3O/c19-13-7-11(8-14(20)17(13)21)12-3-1-2-4-15(12)22-9-16-23-24-18(25-16)10-5-6-10/h1-4,7-8,10,22H,5-6,9H2
InChIKeyYLCKRZVBLTXNKS-UHFFFAOYSA-N
XLogP4.64
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline?
The IUPAC name of N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline (CID 75378275) is N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline.
What is the SMILES notation for N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline?
The canonical SMILES for N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline is Fc1cc(-c2ccccc2NCc2nnc(C3CC3)o2)cc(F)c1F.
What is the InChIKey of N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline?
The InChIKey is YLCKRZVBLTXNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O/c19-13-7-11(8-14(20)17(13)21)12-3-1-2-4-15(12)22-9-16-23-24-18(25-16)10-5-6-10/h1-4,7-8,10,22H,5-6,9H2.
What are the key properties of N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline?
N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline has a molecular weight of 345.32 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline is sourced from PubChem (CID 75378275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).