3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(2S)-pentan-2-yl]-1,2,4-oxadiazole

C22H31F3N2O2 — CID 145378496

IUPAC3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(2S)-pentan-2-yl]-1,2,4-oxadiazole
SMILESCCCCCCCCOc1ccc(-c2noc([C@@H](C)CCC)n2)cc1C(F)(F)F
InChIInChI=1S/C22H31F3N2O2/c1-4-6-7-8-9-10-14-28-19-13-12-17(15-18(19)22(23,24)25)20-26-21(29-27-20)16(3)11-5-2/h12-13,15-16H,4-11,14H2,1-3H3/t16-/m0/s1
InChIKeyMSMMOLQFVNYDJQ-INIZCTEOSA-N
MW412.50 g/mol
LogP7.40
Rot. Bonds12

About 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(2S)-pentan-2-yl]-1,2,4-oxadiazole

3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(2S)-pentan-2-yl]-1,2,4-oxadiazole (PubChem CID 145378496) has the molecular formula C22H31F3N2O2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(2S)-pentan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(2S)-pentan-2-yl]-1,2,4-oxadiazole
PubChem CID145378496
Molecular FormulaC22H31F3N2O2
Molecular Weight412.50 g/mol
Exact Mass412.23
IUPAC Name3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(2S)-pentan-2-yl]-1,2,4-oxadiazole
SMILESCCCCCCCCOc1ccc(-c2noc([C@@H](C)CCC)n2)cc1C(F)(F)F
InChIInChI=1S/C22H31F3N2O2/c1-4-6-7-8-9-10-14-28-19-13-12-17(15-18(19)22(23,24)25)20-26-21(29-27-20)16(3)11-5-2/h12-13,15-16H,4-11,14H2,1-3H3/t16-/m0/s1
InChIKeyMSMMOLQFVNYDJQ-INIZCTEOSA-N
XLogP7.40
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.50
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4,4-difluorohexan-2-yl)-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 131981391
ethanimidamide;5-[(2S)-hexan-2-yl]-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 145056686
5-[3,5-bis[3-[4-hexoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-3-[4-hexoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 59260161
ethanimidamide;5-[(2S)-hexan-2-yl]-3-[4-[(E)-oct-2-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 145378454
5-hexan-2-yl-3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazole
CID 131981288
ethanimidamide;3-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole
CID 145056731
3-(6-butoxynaphthalen-2-yl)-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole
CID 145378566
(2S,3S)-N',3-dihydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 171931454
3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 154660648
[1-amino-3-[3-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethyl-2-methylheptylidene]azanium;chloromethane
CID 145378511
1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene
CID 139992979
5-hexan-2-yl-3-[6-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]-1,2,4-oxadiazole
CID 145056816

Frequently Asked Questions

What is the IUPAC name of 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(2S)-pentan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(2S)-pentan-2-yl]-1,2,4-oxadiazole (CID 145378496) is 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(2S)-pentan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(2S)-pentan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(2S)-pentan-2-yl]-1,2,4-oxadiazole is CCCCCCCCOc1ccc(-c2noc([C@@H](C)CCC)n2)cc1C(F)(F)F.
What is the InChIKey of 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(2S)-pentan-2-yl]-1,2,4-oxadiazole?
The InChIKey is MSMMOLQFVNYDJQ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H31F3N2O2/c1-4-6-7-8-9-10-14-28-19-13-12-17(15-18(19)22(23,24)25)20-26-21(29-27-20)16(3)11-5-2/h12-13,15-16H,4-11,14H2,1-3H3/t16-/m0/s1.
What are the key properties of 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(2S)-pentan-2-yl]-1,2,4-oxadiazole?
3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(2S)-pentan-2-yl]-1,2,4-oxadiazole has a molecular weight of 412.50 g/mol, XLogP of 7.40, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(2S)-pentan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 145378496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).