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

C12H11F3N2O — CID 54882207

IUPACN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,3,4-trifluoroaniline
SMILESCc1nc(CNc2ccc(F)c(F)c2F)oc1C
InChIInChI=1S/C12H11F3N2O/c1-6-7(2)18-10(17-6)5-16-9-4-3-8(13)11(14)12(9)15/h3-4,16H,5H2,1-2H3
InChIKeyQNRXPOACSYHWKO-UHFFFAOYSA-N
MW256.23 g/mol
LogP3.32
Rot. Bonds3

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

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,3,4-trifluoroaniline (PubChem CID 54882207) has the molecular formula C12H11F3N2O and a molecular weight of 256.23 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,3,4-trifluoroaniline.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,3,4-trifluoroaniline
PubChem CID54882207
Molecular FormulaC12H11F3N2O
Molecular Weight256.23 g/mol
Exact Mass256.08
IUPAC NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,3,4-trifluoroaniline
SMILESCc1nc(CNc2ccc(F)c(F)c2F)oc1C
InChIInChI=1S/C12H11F3N2O/c1-6-7(2)18-10(17-6)5-16-9-4-3-8(13)11(14)12(9)15/h3-4,16H,5H2,1-2H3
InChIKeyQNRXPOACSYHWKO-UHFFFAOYSA-N
XLogP3.32
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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]-2,3,4-trifluoroaniline?
The IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,3,4-trifluoroaniline (CID 54882207) is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,3,4-trifluoroaniline.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,3,4-trifluoroaniline?
The canonical SMILES for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,3,4-trifluoroaniline is Cc1nc(CNc2ccc(F)c(F)c2F)oc1C.
What is the InChIKey of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,3,4-trifluoroaniline?
The InChIKey is QNRXPOACSYHWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O/c1-6-7(2)18-10(17-6)5-16-9-4-3-8(13)11(14)12(9)15/h3-4,16H,5H2,1-2H3.
What are the key properties of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,3,4-trifluoroaniline?
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,3,4-trifluoroaniline has a molecular weight of 256.23 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,3,4-trifluoroaniline is sourced from PubChem (CID 54882207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).