1-[N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethanol

C18H15F4N3O2 — CID 146660268

IUPAC1-[N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethanol
SMILESCC(O)N(Cc1ccc(-c2nnc(C(F)(F)F)o2)cc1F)c1ccccc1
InChIInChI=1S/C18H15F4N3O2/c1-11(26)25(14-5-3-2-4-6-14)10-13-8-7-12(9-15(13)19)16-23-24-17(27-16)18(20,21)22/h2-9,11,26H,10H2,1H3
InChIKeyKZUHESTVNAMCNH-UHFFFAOYSA-N
MW381.33 g/mol
LogP4.24
Rot. Bonds5

About 1-[N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethanol

1-[N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethanol (PubChem CID 146660268) has the molecular formula C18H15F4N3O2 and a molecular weight of 381.33 g/mol. Its IUPAC name is 1-[N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethanol.

Molecular Properties

Compound Name1-[N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethanol
PubChem CID146660268
Molecular FormulaC18H15F4N3O2
Molecular Weight381.33 g/mol
Exact Mass381.11
IUPAC Name1-[N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethanol
SMILESCC(O)N(Cc1ccc(-c2nnc(C(F)(F)F)o2)cc1F)c1ccccc1
InChIInChI=1S/C18H15F4N3O2/c1-11(26)25(14-5-3-2-4-6-14)10-13-8-7-12(9-15(13)19)16-23-24-17(27-16)18(20,21)22/h2-9,11,26H,10H2,1H3
InChIKeyKZUHESTVNAMCNH-UHFFFAOYSA-N
XLogP4.24
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethanol?
The IUPAC name of 1-[N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethanol (CID 146660268) is 1-[N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethanol.
What is the SMILES notation for 1-[N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethanol?
The canonical SMILES for 1-[N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethanol is CC(O)N(Cc1ccc(-c2nnc(C(F)(F)F)o2)cc1F)c1ccccc1.
What is the InChIKey of 1-[N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethanol?
The InChIKey is KZUHESTVNAMCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N3O2/c1-11(26)25(14-5-3-2-4-6-14)10-13-8-7-12(9-15(13)19)16-23-24-17(27-16)18(20,21)22/h2-9,11,26H,10H2,1H3.
What are the key properties of 1-[N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethanol?
1-[N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethanol has a molecular weight of 381.33 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]ethanol is sourced from PubChem (CID 146660268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).