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

C15H9ClF3N3O — CID 110652399

IUPACN-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3,4-trifluoroaniline
SMILESFc1ccc(NCc2nnc(-c3cccc(Cl)c3)o2)c(F)c1F
InChIInChI=1S/C15H9ClF3N3O/c16-9-3-1-2-8(6-9)15-22-21-12(23-15)7-20-11-5-4-10(17)13(18)14(11)19/h1-6,20H,7H2
InChIKeyNFOZBWUOQTXVSH-UHFFFAOYSA-N
MW339.70 g/mol
LogP4.42
Rot. Bonds4

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

N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3,4-trifluoroaniline (PubChem CID 110652399) has the molecular formula C15H9ClF3N3O and a molecular weight of 339.70 g/mol. Its IUPAC name is N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3,4-trifluoroaniline.

Molecular Properties

Compound NameN-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3,4-trifluoroaniline
PubChem CID110652399
Molecular FormulaC15H9ClF3N3O
Molecular Weight339.70 g/mol
Exact Mass339.04
IUPAC NameN-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3,4-trifluoroaniline
SMILESFc1ccc(NCc2nnc(-c3cccc(Cl)c3)o2)c(F)c1F
InChIInChI=1S/C15H9ClF3N3O/c16-9-3-1-2-8(6-9)15-22-21-12(23-15)7-20-11-5-4-10(17)13(18)14(11)19/h1-6,20H,7H2
InChIKeyNFOZBWUOQTXVSH-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

2,4-dichloro-N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652386
2-bromo-N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652370
4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-fluorobenzamide
CID 75426714
3-bromo-N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652371
4-chloro-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline
CID 110652520
4-chloro-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylaniline
CID 110652833
4-chloro-N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methoxy-5-methylaniline
CID 110652392
2,4-difluoro-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 18870586
5-chloro-2-methoxy-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110651889
N-[3-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]phenyl]acetamide
CID 110652353
2-(2-chloroethyl)-5-(3-chlorophenyl)-1,3,4-oxadiazole
CID 39347320
2,3-dichloro-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652526

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3,4-trifluoroaniline?
The IUPAC name of N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3,4-trifluoroaniline (CID 110652399) is N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3,4-trifluoroaniline.
What is the SMILES notation for N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3,4-trifluoroaniline?
The canonical SMILES for N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3,4-trifluoroaniline is Fc1ccc(NCc2nnc(-c3cccc(Cl)c3)o2)c(F)c1F.
What is the InChIKey of N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3,4-trifluoroaniline?
The InChIKey is NFOZBWUOQTXVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N3O/c16-9-3-1-2-8(6-9)15-22-21-12(23-15)7-20-11-5-4-10(17)13(18)14(11)19/h1-6,20H,7H2.
What are the key properties of N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3,4-trifluoroaniline?
N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3,4-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-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3,4-trifluoroaniline is sourced from PubChem (CID 110652399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).