N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline

C13H13F3N2O2 — CID 60972691

IUPACN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCc1nc(CNc2ccc(OC(F)(F)F)cc2)oc1C
InChIInChI=1S/C13H13F3N2O2/c1-8-9(2)19-12(18-8)7-17-10-3-5-11(6-4-10)20-13(14,15)16/h3-6,17H,7H2,1-2H3
InChIKeyPTIBPVQZWQOAFT-UHFFFAOYSA-N
MW286.25 g/mol
LogP3.80
Rot. Bonds4

About N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline (PubChem CID 60972691) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
PubChem CID60972691
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCc1nc(CNc2ccc(OC(F)(F)F)cc2)oc1C
InChIInChI=1S/C13H13F3N2O2/c1-8-9(2)19-12(18-8)7-17-10-3-5-11(6-4-10)20-13(14,15)16/h3-6,17H,7H2,1-2H3
InChIKeyPTIBPVQZWQOAFT-UHFFFAOYSA-N
XLogP3.80
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline (CID 60972691) is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline is Cc1nc(CNc2ccc(OC(F)(F)F)cc2)oc1C.
What is the InChIKey of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is PTIBPVQZWQOAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-8-9(2)19-12(18-8)7-17-10-3-5-11(6-4-10)20-13(14,15)16/h3-6,17H,7H2,1-2H3.
What are the key properties of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline?
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 286.25 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 60972691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).