2-[4-[2-(3-octyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine

C27H34F3N3O — CID 173155729

IUPAC2-[4-[2-(3-octyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCCCCCCCCc1noc(CCc2ccc(CC(N)c3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C27H34F3N3O/c1-2-3-4-5-6-7-8-25-32-26(34-33-25)18-13-20-9-11-21(12-10-20)19-24(31)22-14-16-23(17-15-22)27(28,29)30/h9-12,14-17,24H,2-8,13,18-19,31H2,1H3
InChIKeyZZAOGFRQWVCRLQ-UHFFFAOYSA-N
MW473.58 g/mol
LogP7.02
Rot. Bonds13

About 2-[4-[2-(3-octyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine

2-[4-[2-(3-octyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine (PubChem CID 173155729) has the molecular formula C27H34F3N3O and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-[4-[2-(3-octyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[2-(3-octyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
PubChem CID173155729
Molecular FormulaC27H34F3N3O
Molecular Weight473.58 g/mol
Exact Mass473.27
IUPAC Name2-[4-[2-(3-octyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCCCCCCCCc1noc(CCc2ccc(CC(N)c3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C27H34F3N3O/c1-2-3-4-5-6-7-8-25-32-26(34-33-25)18-13-20-9-11-21(12-10-20)19-24(31)22-14-16-23(17-15-22)27(28,29)30/h9-12,14-17,24H,2-8,13,18-19,31H2,1H3
InChIKeyZZAOGFRQWVCRLQ-UHFFFAOYSA-N
XLogP7.02
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 57.02
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

2-[4-[2-(4-heptoxyphenyl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 173155722
[4-[2-(3-undecyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]methanamine
CID 67188414
2-(4-ethylphenyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 115803330
1-[4-(trifluoromethyl)phenyl]decan-2-amine
CID 65426535
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine
CID 67187456
N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide
CID 87757597
1-(4-bromophenyl)-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 62114714
(1R)-1-[4-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171199061
1-(trifluoromethyl)-4-(4-undecylphenyl)benzene
CID 19095048
(2S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-amine
CID 146224491
4-[3-amino-3-[4-(trifluoromethyl)phenyl]propyl]-N-dodecylbenzamide
CID 173223113

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-octyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of 2-[4-[2-(3-octyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine (CID 173155729) is 2-[4-[2-(3-octyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 2-[4-[2-(3-octyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for 2-[4-[2-(3-octyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine is CCCCCCCCc1noc(CCc2ccc(CC(N)c3ccc(C(F)(F)F)cc3)cc2)n1.
What is the InChIKey of 2-[4-[2-(3-octyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is ZZAOGFRQWVCRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N3O/c1-2-3-4-5-6-7-8-25-32-26(34-33-25)18-13-20-9-11-21(12-10-20)19-24(31)22-14-16-23(17-15-22)27(28,29)30/h9-12,14-17,24H,2-8,13,18-19,31H2,1H3.
What are the key properties of 2-[4-[2-(3-octyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine?
2-[4-[2-(3-octyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 473.58 g/mol, XLogP of 7.02, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-octyl-1,2,4-oxadiazol-5-yl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 173155729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).