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

C23H31F5N2O2 — CID 131981391

IUPAC5-(4,4-difluorohexan-2-yl)-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCCCCCCCCOc1ccc(-c2noc(C(C)CC(F)(F)CC)n2)cc1C(F)(F)F
InChIInChI=1S/C23H31F5N2O2/c1-4-6-7-8-9-10-13-31-19-12-11-17(14-18(19)23(26,27)28)20-29-21(32-30-20)16(3)15-22(24,25)5-2/h11-12,14,16H,4-10,13,15H2,1-3H3
InChIKeyVVNSCYFCRUCRRP-UHFFFAOYSA-N
MW462.50 g/mol
LogP8.03
Rot. Bonds13

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

5-(4,4-difluorohexan-2-yl)-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 131981391) has the molecular formula C23H31F5N2O2 and a molecular weight of 462.50 g/mol. Its IUPAC name is 5-(4,4-difluorohexan-2-yl)-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4,4-difluorohexan-2-yl)-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID131981391
Molecular FormulaC23H31F5N2O2
Molecular Weight462.50 g/mol
Exact Mass462.23
IUPAC Name5-(4,4-difluorohexan-2-yl)-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCCCCCCCCOc1ccc(-c2noc(C(C)CC(F)(F)CC)n2)cc1C(F)(F)F
InChIInChI=1S/C23H31F5N2O2/c1-4-6-7-8-9-10-13-31-19-12-11-17(14-18(19)23(26,27)28)20-29-21(32-30-20)16(3)15-22(24,25)5-2/h11-12,14,16H,4-10,13,15H2,1-3H3
InChIKeyVVNSCYFCRUCRRP-UHFFFAOYSA-N
XLogP8.03
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 58.03
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

3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(2S)-pentan-2-yl]-1,2,4-oxadiazole
CID 145378496
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
ethanimidamide;3-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole
CID 145056731
(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
5-hexan-2-yl-3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazole
CID 131981288
[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
3-(6-butoxynaphthalen-2-yl)-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole
CID 145378566
4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 145056661

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-difluorohexan-2-yl)-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(4,4-difluorohexan-2-yl)-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 131981391) is 5-(4,4-difluorohexan-2-yl)-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4,4-difluorohexan-2-yl)-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(4,4-difluorohexan-2-yl)-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is CCCCCCCCOc1ccc(-c2noc(C(C)CC(F)(F)CC)n2)cc1C(F)(F)F.
What is the InChIKey of 5-(4,4-difluorohexan-2-yl)-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is VVNSCYFCRUCRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F5N2O2/c1-4-6-7-8-9-10-13-31-19-12-11-17(14-18(19)23(26,27)28)20-29-21(32-30-20)16(3)15-22(24,25)5-2/h11-12,14,16H,4-10,13,15H2,1-3H3.
What are the key properties of 5-(4,4-difluorohexan-2-yl)-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-(4,4-difluorohexan-2-yl)-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 462.50 g/mol, XLogP of 8.03, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-difluorohexan-2-yl)-3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 131981391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).