[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine

C17H11Cl2F5N2O — CID 58468249

IUPAC[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine
SMILESNCc1cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1F
InChIInChI=1S/C17H11Cl2F5N2O/c18-11-4-10(5-12(19)15(11)21)16(17(22,23)24)6-14(26-27-16)8-1-2-13(20)9(3-8)7-25/h1-5H,6-7,25H2
InChIKeyFHQYKWWMTOEOGT-UHFFFAOYSA-N
MW425.18 g/mol
LogP5.31
Rot. Bonds3

About [5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine

[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine (PubChem CID 58468249) has the molecular formula C17H11Cl2F5N2O and a molecular weight of 425.18 g/mol. Its IUPAC name is [5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine.

Molecular Properties

Compound Name[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine
PubChem CID58468249
Molecular FormulaC17H11Cl2F5N2O
Molecular Weight425.18 g/mol
Exact Mass424.02
IUPAC Name[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine
SMILESNCc1cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1F
InChIInChI=1S/C17H11Cl2F5N2O/c18-11-4-10(5-12(19)15(11)21)16(17(22,23)24)6-14(26-27-16)8-1-2-13(20)9(3-8)7-25/h1-5H,6-7,25H2
InChIKeyFHQYKWWMTOEOGT-UHFFFAOYSA-N
XLogP5.31
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.18
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine?
The IUPAC name of [5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine (CID 58468249) is [5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine.
What is the SMILES notation for [5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine?
The canonical SMILES for [5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine is NCc1cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1F.
What is the InChIKey of [5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine?
The InChIKey is FHQYKWWMTOEOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F5N2O/c18-11-4-10(5-12(19)15(11)21)16(17(22,23)24)6-14(26-27-16)8-1-2-13(20)9(3-8)7-25/h1-5H,6-7,25H2.
What are the key properties of [5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine?
[5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine has a molecular weight of 425.18 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]methanamine is sourced from PubChem (CID 58468249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).