4-[1,3-oxazol-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

C14H9F6N3O — CID 87629180

IUPAC4-[1,3-oxazol-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(Cc2ncco2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C14H9F6N3O/c15-13(16,17)8-23(7-12-22-3-4-24-12)10-2-1-9(6-21)11(5-10)14(18,19)20/h1-5H,7-8H2
InChIKeyWMHNFAUKOHPVSW-UHFFFAOYSA-N
MW349.23 g/mol
LogP4.13
Rot. Bonds4

About 4-[1,3-oxazol-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

4-[1,3-oxazol-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 87629180) has the molecular formula C14H9F6N3O and a molecular weight of 349.23 g/mol. Its IUPAC name is 4-[1,3-oxazol-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[1,3-oxazol-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID87629180
Molecular FormulaC14H9F6N3O
Molecular Weight349.23 g/mol
Exact Mass349.06
IUPAC Name4-[1,3-oxazol-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(Cc2ncco2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C14H9F6N3O/c15-13(16,17)8-23(7-12-22-3-4-24-12)10-2-1-9(6-21)11(5-10)14(18,19)20/h1-5H,7-8H2
InChIKeyWMHNFAUKOHPVSW-UHFFFAOYSA-N
XLogP4.13
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1,3-oxazol-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[1,3-oxazol-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 87629180) is 4-[1,3-oxazol-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[1,3-oxazol-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[1,3-oxazol-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N(Cc2ncco2)CC(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[1,3-oxazol-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is WMHNFAUKOHPVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6N3O/c15-13(16,17)8-23(7-12-22-3-4-24-12)10-2-1-9(6-21)11(5-10)14(18,19)20/h1-5H,7-8H2.
What are the key properties of 4-[1,3-oxazol-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[1,3-oxazol-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 349.23 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-oxazol-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 87629180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).