N-[(1-methylimidazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline

C13H14F3N3O — CID 62357263

IUPACN-[(1-methylimidazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
SMILESCn1ccnc1CNc1ccccc1OCC(F)(F)F
InChIInChI=1S/C13H14F3N3O/c1-19-7-6-17-12(19)8-18-10-4-2-3-5-11(10)20-9-13(14,15)16/h2-7,18H,8-9H2,1H3
InChIKeyRKFONLMIJQHXMR-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.97
Rot. Bonds5

About N-[(1-methylimidazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline

N-[(1-methylimidazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline (PubChem CID 62357263) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is N-[(1-methylimidazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound NameN-[(1-methylimidazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
PubChem CID62357263
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC NameN-[(1-methylimidazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
SMILESCn1ccnc1CNc1ccccc1OCC(F)(F)F
InChIInChI=1S/C13H14F3N3O/c1-19-7-6-17-12(19)8-18-10-4-2-3-5-11(10)20-9-13(14,15)16/h2-7,18H,8-9H2,1H3
InChIKeyRKFONLMIJQHXMR-UHFFFAOYSA-N
XLogP2.97
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_alk_C(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylimidazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of N-[(1-methylimidazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline (CID 62357263) is N-[(1-methylimidazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for N-[(1-methylimidazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for N-[(1-methylimidazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline is Cn1ccnc1CNc1ccccc1OCC(F)(F)F.
What is the InChIKey of N-[(1-methylimidazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline?
The InChIKey is RKFONLMIJQHXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-19-7-6-17-12(19)8-18-10-4-2-3-5-11(10)20-9-13(14,15)16/h2-7,18H,8-9H2,1H3.
What are the key properties of N-[(1-methylimidazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline?
N-[(1-methylimidazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline has a molecular weight of 285.27 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylimidazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 62357263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).