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

C20H15F9N2O — CID 86761694

IUPAC1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine
SMILESCC(N)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C20H15F9N2O/c1-10(30)11-2-4-12(5-3-11)16-9-17(32-31-16,20(27,28)29)13-6-14(18(21,22)23)8-15(7-13)19(24,25)26/h2-8,10H,9,30H2,1H3
InChIKeyNKGHJXCLEMQBPS-UHFFFAOYSA-N
MW470.34 g/mol
LogP6.33
Rot. Bonds3

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

1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine (PubChem CID 86761694) has the molecular formula C20H15F9N2O and a molecular weight of 470.34 g/mol. Its IUPAC name is 1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine
PubChem CID86761694
Molecular FormulaC20H15F9N2O
Molecular Weight470.34 g/mol
Exact Mass470.10
IUPAC Name1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine
SMILESCC(N)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C20H15F9N2O/c1-10(30)11-2-4-12(5-3-11)16-9-17(32-31-16,20(27,28)29)13-6-14(18(21,22)23)8-15(7-13)19(24,25)26/h2-8,10H,9,30H2,1H3
InChIKeyNKGHJXCLEMQBPS-UHFFFAOYSA-N
XLogP6.33
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.34
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine?
The IUPAC name of 1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine (CID 86761694) is 1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine.
What is the SMILES notation for 1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine?
The canonical SMILES for 1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine is CC(N)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine?
The InChIKey is NKGHJXCLEMQBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F9N2O/c1-10(30)11-2-4-12(5-3-11)16-9-17(32-31-16,20(27,28)29)13-6-14(18(21,22)23)8-15(7-13)19(24,25)26/h2-8,10H,9,30H2,1H3.
What are the key properties of 1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine?
1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine has a molecular weight of 470.34 g/mol, XLogP of 6.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethanamine is sourced from PubChem (CID 86761694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).