N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trifluoroaniline

C15H9ClF3N3O — CID 75380564

IUPACN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trifluoroaniline
SMILESFc1cc(NCc2nnc(-c3ccccc3Cl)o2)cc(F)c1F
InChIInChI=1S/C15H9ClF3N3O/c16-10-4-2-1-3-9(10)15-22-21-13(23-15)7-20-8-5-11(17)14(19)12(18)6-8/h1-6,20H,7H2
InChIKeyIBRKRZIQALVYLK-UHFFFAOYSA-N
MW339.70 g/mol
LogP4.42
Rot. Bonds4

About N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trifluoroaniline

N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trifluoroaniline (PubChem CID 75380564) has the molecular formula C15H9ClF3N3O and a molecular weight of 339.70 g/mol. Its IUPAC name is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trifluoroaniline.

Molecular Properties

Compound NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trifluoroaniline
PubChem CID75380564
Molecular FormulaC15H9ClF3N3O
Molecular Weight339.70 g/mol
Exact Mass339.04
IUPAC NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trifluoroaniline
SMILESFc1cc(NCc2nnc(-c3ccccc3Cl)o2)cc(F)c1F
InChIInChI=1S/C15H9ClF3N3O/c16-10-4-2-1-3-9(10)15-22-21-13(23-15)7-20-8-5-11(17)14(19)12(18)6-8/h1-6,20H,7H2
InChIKeyIBRKRZIQALVYLK-UHFFFAOYSA-N
XLogP4.42
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.70
LogP ≤ 54.42
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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Related Compounds

N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline
CID 110652178
4-chloro-3-fluoro-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 62132332
1-[3-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]phenyl]ethanone
CID 110652203
3,4-difluoro-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652105
3-chloro-4-fluoro-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652660
2-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide
CID 110319707
3,4,5-trifluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 114015357
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-piperidin-1-ylsulfonylaniline
CID 112796538
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 110652158
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,5-dimethoxyaniline
CID 110652197
N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-chloroaniline
CID 43236759
2,5-bis(2-chlorophenyl)-1,3,4-oxadiazole
CID 756154

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trifluoroaniline?
The IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trifluoroaniline (CID 75380564) is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trifluoroaniline.
What is the SMILES notation for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trifluoroaniline?
The canonical SMILES for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trifluoroaniline is Fc1cc(NCc2nnc(-c3ccccc3Cl)o2)cc(F)c1F.
What is the InChIKey of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trifluoroaniline?
The InChIKey is IBRKRZIQALVYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N3O/c16-10-4-2-1-3-9(10)15-22-21-13(23-15)7-20-8-5-11(17)14(19)12(18)6-8/h1-6,20H,7H2.
What are the key properties of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trifluoroaniline?
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trifluoroaniline has a molecular weight of 339.70 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trifluoroaniline is sourced from PubChem (CID 75380564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).