N-[[(4R)-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-ethyl-3-fluoro-5-(trifluoromethyl)aniline

C13H14F4N2O — CID 154459474

IUPACN-[[(4R)-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-ethyl-3-fluoro-5-(trifluoromethyl)aniline
SMILESCCN(C[C@@H]1COC=N1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H14F4N2O/c1-2-19(6-11-7-20-8-18-11)12-4-9(13(15,16)17)3-10(14)5-12/h3-5,8,11H,2,6-7H2,1H3/t11-/m1/s1
InChIKeyCJGKYRYIBIUKPO-LLVKDONJSA-N
MW290.26 g/mol
LogP3.10
Rot. Bonds4

About N-[[(4R)-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-ethyl-3-fluoro-5-(trifluoromethyl)aniline

N-[[(4R)-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-ethyl-3-fluoro-5-(trifluoromethyl)aniline (PubChem CID 154459474) has the molecular formula C13H14F4N2O and a molecular weight of 290.26 g/mol. Its IUPAC name is N-[[(4R)-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-ethyl-3-fluoro-5-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[[(4R)-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-ethyl-3-fluoro-5-(trifluoromethyl)aniline
PubChem CID154459474
Molecular FormulaC13H14F4N2O
Molecular Weight290.26 g/mol
Exact Mass290.10
IUPAC NameN-[[(4R)-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-ethyl-3-fluoro-5-(trifluoromethyl)aniline
SMILESCCN(C[C@@H]1COC=N1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H14F4N2O/c1-2-19(6-11-7-20-8-18-11)12-4-9(13(15,16)17)3-10(14)5-12/h3-5,8,11H,2,6-7H2,1H3/t11-/m1/s1
InChIKeyCJGKYRYIBIUKPO-LLVKDONJSA-N
XLogP3.10
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(4R)-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-ethyl-3-fluoro-5-(trifluoromethyl)aniline?
The IUPAC name of N-[[(4R)-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-ethyl-3-fluoro-5-(trifluoromethyl)aniline (CID 154459474) is N-[[(4R)-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-ethyl-3-fluoro-5-(trifluoromethyl)aniline.
What is the SMILES notation for N-[[(4R)-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-ethyl-3-fluoro-5-(trifluoromethyl)aniline?
The canonical SMILES for N-[[(4R)-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-ethyl-3-fluoro-5-(trifluoromethyl)aniline is CCN(C[C@@H]1COC=N1)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[(4R)-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-ethyl-3-fluoro-5-(trifluoromethyl)aniline?
The InChIKey is CJGKYRYIBIUKPO-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14F4N2O/c1-2-19(6-11-7-20-8-18-11)12-4-9(13(15,16)17)3-10(14)5-12/h3-5,8,11H,2,6-7H2,1H3/t11-/m1/s1.
What are the key properties of N-[[(4R)-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-ethyl-3-fluoro-5-(trifluoromethyl)aniline?
N-[[(4R)-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-ethyl-3-fluoro-5-(trifluoromethyl)aniline has a molecular weight of 290.26 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R)-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-ethyl-3-fluoro-5-(trifluoromethyl)aniline is sourced from PubChem (CID 154459474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).