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

C20H12F9N3O — CID 86761697

IUPAC2-amino-2-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetonitrile
SMILESN#CC(N)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C20H12F9N3O/c21-18(22,23)13-5-12(6-14(7-13)19(24,25)26)17(20(27,28)29)8-16(32-33-17)11-3-1-10(2-4-11)15(31)9-30/h1-7,15H,8,31H2
InChIKeySBUWHFPKDBYFER-UHFFFAOYSA-N
MW481.32 g/mol
LogP5.83
Rot. Bonds3

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

2-amino-2-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetonitrile (PubChem CID 86761697) has the molecular formula C20H12F9N3O and a molecular weight of 481.32 g/mol. Its IUPAC name is 2-amino-2-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-amino-2-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetonitrile
PubChem CID86761697
Molecular FormulaC20H12F9N3O
Molecular Weight481.32 g/mol
Exact Mass481.08
IUPAC Name2-amino-2-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetonitrile
SMILESN#CC(N)c1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C20H12F9N3O/c21-18(22,23)13-5-12(6-14(7-13)19(24,25)26)17(20(27,28)29)8-16(32-33-17)11-3-1-10(2-4-11)15(31)9-30/h1-7,15H,8,31H2
InChIKeySBUWHFPKDBYFER-UHFFFAOYSA-N
XLogP5.83
TPSA71.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.32
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetonitrile?
The IUPAC name of 2-amino-2-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetonitrile (CID 86761697) is 2-amino-2-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-amino-2-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetonitrile?
The canonical SMILES for 2-amino-2-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetonitrile is N#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 2-amino-2-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetonitrile?
The InChIKey is SBUWHFPKDBYFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F9N3O/c21-18(22,23)13-5-12(6-14(7-13)19(24,25)26)17(20(27,28)29)8-16(32-33-17)11-3-1-10(2-4-11)15(31)9-30/h1-7,15H,8,31H2.
What are the key properties of 2-amino-2-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetonitrile?
2-amino-2-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetonitrile has a molecular weight of 481.32 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]acetonitrile is sourced from PubChem (CID 86761697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).