3-(difluoromethoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline

C13H15F2N3O — CID 24948076

IUPAC3-(difluoromethoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline
SMILESCCN(Cc1cnc[nH]1)c1cccc(OC(F)F)c1
InChIInChI=1S/C13H15F2N3O/c1-2-18(8-10-7-16-9-17-10)11-4-3-5-12(6-11)19-13(14)15/h3-7,9,13H,2,8H2,1H3,(H,16,17)
InChIKeyGSTUDGCVLLQPBS-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.04
Rot. Bonds6

About 3-(difluoromethoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline

3-(difluoromethoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline (PubChem CID 24948076) has the molecular formula C13H15F2N3O and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline
PubChem CID24948076
Molecular FormulaC13H15F2N3O
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name3-(difluoromethoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline
SMILESCCN(Cc1cnc[nH]1)c1cccc(OC(F)F)c1
InChIInChI=1S/C13H15F2N3O/c1-2-18(8-10-7-16-9-17-10)11-4-3-5-12(6-11)19-13(14)15/h3-7,9,13H,2,8H2,1H3,(H,16,17)
InChIKeyGSTUDGCVLLQPBS-UHFFFAOYSA-N
XLogP3.04
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline?
The IUPAC name of 3-(difluoromethoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline (CID 24948076) is 3-(difluoromethoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline.
What is the SMILES notation for 3-(difluoromethoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline?
The canonical SMILES for 3-(difluoromethoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline is CCN(Cc1cnc[nH]1)c1cccc(OC(F)F)c1.
What is the InChIKey of 3-(difluoromethoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline?
The InChIKey is GSTUDGCVLLQPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O/c1-2-18(8-10-7-16-9-17-10)11-4-3-5-12(6-11)19-13(14)15/h3-7,9,13H,2,8H2,1H3,(H,16,17).
What are the key properties of 3-(difluoromethoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline?
3-(difluoromethoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline has a molecular weight of 267.28 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline is sourced from PubChem (CID 24948076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).