3-bromo-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoroaniline

C17H23BrFN3O — CID 154683636

IUPAC3-bromo-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoroaniline
SMILESCC(C)(C)c1noc(CCCCCNc2ccc(F)c(Br)c2)n1
InChIInChI=1S/C17H23BrFN3O/c1-17(2,3)16-21-15(23-22-16)7-5-4-6-10-20-12-8-9-14(19)13(18)11-12/h8-9,11,20H,4-7,10H2,1-3H3
InChIKeyDHUDBWODANGXFK-UHFFFAOYSA-N
MW384.29 g/mol
LogP5.09
Rot. Bonds7

About 3-bromo-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoroaniline

3-bromo-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoroaniline (PubChem CID 154683636) has the molecular formula C17H23BrFN3O and a molecular weight of 384.29 g/mol. Its IUPAC name is 3-bromo-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoroaniline.

Molecular Properties

Compound Name3-bromo-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoroaniline
PubChem CID154683636
Molecular FormulaC17H23BrFN3O
Molecular Weight384.29 g/mol
Exact Mass383.10
IUPAC Name3-bromo-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoroaniline
SMILESCC(C)(C)c1noc(CCCCCNc2ccc(F)c(Br)c2)n1
InChIInChI=1S/C17H23BrFN3O/c1-17(2,3)16-21-15(23-22-16)7-5-4-6-10-20-12-8-9-14(19)13(18)11-12/h8-9,11,20H,4-7,10H2,1-3H3
InChIKeyDHUDBWODANGXFK-UHFFFAOYSA-N
XLogP5.09
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.29
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-dodecyl-4-fluoroaniline
CID 104777613
N-(3-bromo-4-fluorophenyl)-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-oxocyclohexane-1-carboxamide
CID 167077876
3-bromo-4-fluoro-N-(4-methoxybutyl)aniline
CID 115776909
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N'-(4-fluorophenyl)butanehydrazide
CID 126799900
3-bromo-4-fluoro-N-propylaniline
CID 104776158
3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline
CID 103088379
N-(3-bromophenyl)-4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanamide
CID 39886363
N-[2-[5-[3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]-3-chlorobenzamide
CID 146088960
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 82809468
3-bromo-N-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]aniline
CID 166977158
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]butanamide
CID 55891133
N-[3-(4-bromoanilino)-3-oxopropyl]-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propanamide
CID 55952741

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoroaniline?
The IUPAC name of 3-bromo-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoroaniline (CID 154683636) is 3-bromo-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoroaniline.
What is the SMILES notation for 3-bromo-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoroaniline?
The canonical SMILES for 3-bromo-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoroaniline is CC(C)(C)c1noc(CCCCCNc2ccc(F)c(Br)c2)n1.
What is the InChIKey of 3-bromo-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoroaniline?
The InChIKey is DHUDBWODANGXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFN3O/c1-17(2,3)16-21-15(23-22-16)7-5-4-6-10-20-12-8-9-14(19)13(18)11-12/h8-9,11,20H,4-7,10H2,1-3H3.
What are the key properties of 3-bromo-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoroaniline?
3-bromo-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoroaniline has a molecular weight of 384.29 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)pentyl]-4-fluoroaniline is sourced from PubChem (CID 154683636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).