1-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]ethanol

C19H15Cl3F4N2O2 — CID 123466186

IUPAC1-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]ethanol
SMILESCC(O)NCc1cc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1F
InChIInChI=1S/C19H15Cl3F4N2O2/c1-9(29)27-8-11-4-10(2-3-15(11)23)16-7-18(30-28-16,19(24,25)26)12-5-13(20)17(22)14(21)6-12/h2-6,9,27,29H,7-8H2,1H3
InChIKeyKPCBDIILAFFUEM-UHFFFAOYSA-N
MW485.69 g/mol
LogP5.80
Rot. Bonds5

About 1-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]ethanol

1-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]ethanol (PubChem CID 123466186) has the molecular formula C19H15Cl3F4N2O2 and a molecular weight of 485.69 g/mol. Its IUPAC name is 1-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]ethanol.

Molecular Properties

Compound Name1-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]ethanol
PubChem CID123466186
Molecular FormulaC19H15Cl3F4N2O2
Molecular Weight485.69 g/mol
Exact Mass484.01
IUPAC Name1-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]ethanol
SMILESCC(O)NCc1cc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1F
InChIInChI=1S/C19H15Cl3F4N2O2/c1-9(29)27-8-11-4-10(2-3-15(11)23)16-7-18(30-28-16,19(24,25)26)12-5-13(20)17(22)14(21)6-12/h2-6,9,27,29H,7-8H2,1H3
InChIKeyKPCBDIILAFFUEM-UHFFFAOYSA-N
XLogP5.80
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.69
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylazanium
CID 58468230
[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine
CID 58468251
[2-bromo-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine
CID 58468240
(5S)-3-(3-methylphenyl)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 141356805
N-[bromo-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]acetamide
CID 140559928
3-[3,4-bis(bromomethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 58200076
5-(3,5-dichlorophenyl)-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 58223544
1-[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2-methylhydrazine;cyclopropanecarbaldehyde
CID 144772469
N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide
CID 25182822
2-methyl-N-(3-methylthietan-3-yl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide
CID 89419815
N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-dibromoacetamide
CID 87183706
1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylhydrazine
CID 163743066

Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]ethanol?
The IUPAC name of 1-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]ethanol (CID 123466186) is 1-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]ethanol.
What is the SMILES notation for 1-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]ethanol?
The canonical SMILES for 1-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]ethanol is CC(O)NCc1cc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1F.
What is the InChIKey of 1-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]ethanol?
The InChIKey is KPCBDIILAFFUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3F4N2O2/c1-9(29)27-8-11-4-10(2-3-15(11)23)16-7-18(30-28-16,19(24,25)26)12-5-13(20)17(22)14(21)6-12/h2-6,9,27,29H,7-8H2,1H3.
What are the key properties of 1-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]ethanol?
1-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]ethanol has a molecular weight of 485.69 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]ethanol is sourced from PubChem (CID 123466186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).