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

C15H9BrF3N3O — CID 99630840

IUPAC3-bromo-N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESFc1cc(-c2noc(CNc3cccc(Br)c3)n2)cc(F)c1F
InChIInChI=1S/C15H9BrF3N3O/c16-9-2-1-3-10(6-9)20-7-13-21-15(22-23-13)8-4-11(17)14(19)12(18)5-8/h1-6,20H,7H2
InChIKeyAPUFCLMJZZCCIX-UHFFFAOYSA-N
MW384.16 g/mol
LogP4.53
Rot. Bonds4

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

3-bromo-N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 99630840) has the molecular formula C15H9BrF3N3O and a molecular weight of 384.16 g/mol. Its IUPAC name is 3-bromo-N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID99630840
Molecular FormulaC15H9BrF3N3O
Molecular Weight384.16 g/mol
Exact Mass382.99
IUPAC Name3-bromo-N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESFc1cc(-c2noc(CNc3cccc(Br)c3)n2)cc(F)c1F
InChIInChI=1S/C15H9BrF3N3O/c16-9-2-1-3-10(6-9)20-7-13-21-15(22-23-13)8-4-11(17)14(19)12(18)5-8/h1-6,20H,7H2
InChIKeyAPUFCLMJZZCCIX-UHFFFAOYSA-N
XLogP4.53
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.16
LogP ≤ 54.53
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-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 60683326
N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 55209709
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 60671278
N-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 60929102
4-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 166379824
3-chloro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 60837251
3-[5-(anilinomethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 103832480
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-difluoroaniline
CID 51282441
3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 30776452
3-chloro-N-[[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 63548246
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,2,2-trifluoroethoxy)aniline
CID 60537777
N-(3-bromophenyl)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100754735

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 3-bromo-N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 99630840) is 3-bromo-N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 3-bromo-N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 3-bromo-N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is Fc1cc(-c2noc(CNc3cccc(Br)c3)n2)cc(F)c1F.
What is the InChIKey of 3-bromo-N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is APUFCLMJZZCCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3N3O/c16-9-2-1-3-10(6-9)20-7-13-21-15(22-23-13)8-4-11(17)14(19)12(18)5-8/h1-6,20H,7H2.
What are the key properties of 3-bromo-N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
3-bromo-N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 384.16 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 99630840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).