[4-[5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol

C19H16F4N2O3 — CID 137385043

IUPAC[4-[5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol
SMILESOCc1ccc(-c2noc(-c3ccc(OCCCF)c(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C19H16F4N2O3/c20-8-1-9-27-16-7-6-14(10-15(16)19(21,22)23)18-24-17(25-28-18)13-4-2-12(11-26)3-5-13/h2-7,10,26H,1,8-9,11H2
InChIKeyGJCUQZBZLIWKFF-UHFFFAOYSA-N
MW396.34 g/mol
LogP4.65
Rot. Bonds7

About [4-[5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol

[4-[5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol (PubChem CID 137385043) has the molecular formula C19H16F4N2O3 and a molecular weight of 396.34 g/mol. Its IUPAC name is [4-[5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol
PubChem CID137385043
Molecular FormulaC19H16F4N2O3
Molecular Weight396.34 g/mol
Exact Mass396.11
IUPAC Name[4-[5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol
SMILESOCc1ccc(-c2noc(-c3ccc(OCCCF)c(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C19H16F4N2O3/c20-8-1-9-27-16-7-6-14(10-15(16)19(21,22)23)18-24-17(25-28-18)13-4-2-12(11-26)3-5-13/h2-7,10,26H,1,8-9,11H2
InChIKeyGJCUQZBZLIWKFF-UHFFFAOYSA-N
XLogP4.65
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]propane-1,3-diol
CID 158956523
2-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]ethanamine
CID 137371328
[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylcarbamic acid
CID 137370438
1-[[4-[5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 137385053
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
2-amino-2-[5-[5-[4-propoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol
CID 74221209
5-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole
CID 158671058
2-[4-[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenoxy]ethyl 4-methylbenzenesulfonate
CID 137370308
[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 59204295
[4-[5-(3-fluoro-4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 59509428
3-(3H-benzimidazol-5-yl)-5-[4-(fluoromethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;fluoroform
CID 162079065
N,N-dimethyl-1-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine
CID 25110275

Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol?
The IUPAC name of [4-[5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol (CID 137385043) is [4-[5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol.
What is the SMILES notation for [4-[5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol?
The canonical SMILES for [4-[5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol is OCc1ccc(-c2noc(-c3ccc(OCCCF)c(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of [4-[5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol?
The InChIKey is GJCUQZBZLIWKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N2O3/c20-8-1-9-27-16-7-6-14(10-15(16)19(21,22)23)18-24-17(25-28-18)13-4-2-12(11-26)3-5-13/h2-7,10,26H,1,8-9,11H2.
What are the key properties of [4-[5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol?
[4-[5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol has a molecular weight of 396.34 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol is sourced from PubChem (CID 137385043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).