[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]methanamine

C19H12ClF9N2O — CID 90802308

IUPAC[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]methanamine
SMILESNCc1ccc(C2=CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)ON2)cc1Cl
InChIInChI=1S/C19H12ClF9N2O/c20-14-3-9(1-2-10(14)8-30)15-7-16(32-31-15,19(27,28)29)11-4-12(17(21,22)23)6-13(5-11)18(24,25)26/h1-7,31H,8,30H2
InChIKeyJXWUFLDNJHPWED-UHFFFAOYSA-N
MW490.75 g/mol
LogP6.17
Rot. Bonds3

About [4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]methanamine

[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]methanamine (PubChem CID 90802308) has the molecular formula C19H12ClF9N2O and a molecular weight of 490.75 g/mol. Its IUPAC name is [4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]methanamine.

Molecular Properties

Compound Name[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]methanamine
PubChem CID90802308
Molecular FormulaC19H12ClF9N2O
Molecular Weight490.75 g/mol
Exact Mass490.05
IUPAC Name[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]methanamine
SMILESNCc1ccc(C2=CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)ON2)cc1Cl
InChIInChI=1S/C19H12ClF9N2O/c20-14-3-9(1-2-10(14)8-30)15-7-16(32-31-15,19(27,28)29)11-4-12(17(21,22)23)6-13(5-11)18(24,25)26/h1-7,31H,8,30H2
InChIKeyJXWUFLDNJHPWED-UHFFFAOYSA-N
XLogP6.17
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.75
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]methanamine?
The IUPAC name of [4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]methanamine (CID 90802308) is [4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]methanamine.
What is the SMILES notation for [4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]methanamine?
The canonical SMILES for [4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]methanamine is NCc1ccc(C2=CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)ON2)cc1Cl.
What is the InChIKey of [4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]methanamine?
The InChIKey is JXWUFLDNJHPWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF9N2O/c20-14-3-9(1-2-10(14)8-30)15-7-16(32-31-15,19(27,28)29)11-4-12(17(21,22)23)6-13(5-11)18(24,25)26/h1-7,31H,8,30H2.
What are the key properties of [4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]methanamine?
[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]methanamine has a molecular weight of 490.75 g/mol, XLogP of 6.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-chlorophenyl]methanamine is sourced from PubChem (CID 90802308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).