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

C14H15BrF3N3O — CID 166977158

IUPAC3-bromo-N-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]aniline
SMILESFC(F)(F)c1nc(CCCCCNc2cccc(Br)c2)no1
InChIInChI=1S/C14H15BrF3N3O/c15-10-5-4-6-11(9-10)19-8-3-1-2-7-12-20-13(22-21-12)14(16,17)18/h4-6,9,19H,1-3,7-8H2
InChIKeyFBUKOIWTACWPAX-UHFFFAOYSA-N
MW378.19 g/mol
LogP4.68
Rot. Bonds7

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

3-bromo-N-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]aniline (PubChem CID 166977158) has the molecular formula C14H15BrF3N3O and a molecular weight of 378.19 g/mol. Its IUPAC name is 3-bromo-N-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]aniline
PubChem CID166977158
Molecular FormulaC14H15BrF3N3O
Molecular Weight378.19 g/mol
Exact Mass377.04
IUPAC Name3-bromo-N-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]aniline
SMILESFC(F)(F)c1nc(CCCCCNc2cccc(Br)c2)no1
InChIInChI=1S/C14H15BrF3N3O/c15-10-5-4-6-11(9-10)19-8-3-1-2-7-12-20-13(22-21-12)14(16,17)18/h4-6,9,19H,1-3,7-8H2
InChIKeyFBUKOIWTACWPAX-UHFFFAOYSA-N
XLogP4.68
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.19
LogP ≤ 54.68
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

1-(3-bromophenyl)-3-tert-butyl-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]urea
CID 166977261
3-bromo-N-octylaniline
CID 43129310
N-[4-[3-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentylamino]phenyl]phenyl]methanesulfonamide
CID 166977321
N-[5-(5-tert-butyl-1,2,4-oxadiazol-3-yl)pentyl]-3-(3-cyclopropyl-1,2-oxazol-5-yl)aniline
CID 167077782
N-(3-methoxyphenyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentanamide
CID 71558109
5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentan-1-ol
CID 167077907
5-(3-bromoanilino)pentan-1-ol
CID 62227140
3-bromo-N-(4,4,4-trifluorobutyl)aniline
CID 115513477
N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-4-fluoropent-4-enamide
CID 166977419
2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
CID 79798841
ethene;3-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pentyl]aniline
CID 154683572
N-(3-bromophenyl)-N-[5-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]pentyl]-3-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide
CID 166977498

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]aniline?
The IUPAC name of 3-bromo-N-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]aniline (CID 166977158) is 3-bromo-N-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]aniline.
What is the SMILES notation for 3-bromo-N-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]aniline?
The canonical SMILES for 3-bromo-N-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]aniline is FC(F)(F)c1nc(CCCCCNc2cccc(Br)c2)no1.
What is the InChIKey of 3-bromo-N-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]aniline?
The InChIKey is FBUKOIWTACWPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3N3O/c15-10-5-4-6-11(9-10)19-8-3-1-2-7-12-20-13(22-21-12)14(16,17)18/h4-6,9,19H,1-3,7-8H2.
What are the key properties of 3-bromo-N-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]aniline?
3-bromo-N-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]aniline has a molecular weight of 378.19 g/mol, XLogP of 4.68, 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-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]aniline is sourced from PubChem (CID 166977158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).