N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,5-dimethoxyaniline

C13H15F2N3O2 — CID 43111998

IUPACN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,5-dimethoxyaniline
SMILESCOc1cc(NCc2nccn2C(F)F)cc(OC)c1
InChIInChI=1S/C13H15F2N3O2/c1-19-10-5-9(6-11(7-10)20-2)17-8-12-16-3-4-18(12)13(14)15/h3-7,13,17H,8H2,1-2H3
InChIKeyUBXVPLSVBSNJHB-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.91
Rot. Bonds6

About N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,5-dimethoxyaniline

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,5-dimethoxyaniline (PubChem CID 43111998) has the molecular formula C13H15F2N3O2 and a molecular weight of 283.28 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,5-dimethoxyaniline.

Molecular Properties

Compound NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,5-dimethoxyaniline
PubChem CID43111998
Molecular FormulaC13H15F2N3O2
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,5-dimethoxyaniline
SMILESCOc1cc(NCc2nccn2C(F)F)cc(OC)c1
InChIInChI=1S/C13H15F2N3O2/c1-19-10-5-9(6-11(7-10)20-2)17-8-12-16-3-4-18(12)13(14)15/h3-7,13,17H,8H2,1-2H3
InChIKeyUBXVPLSVBSNJHB-UHFFFAOYSA-N
XLogP2.91
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,5-dimethoxyaniline?
The IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,5-dimethoxyaniline (CID 43111998) is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,5-dimethoxyaniline.
What is the SMILES notation for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,5-dimethoxyaniline?
The canonical SMILES for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,5-dimethoxyaniline is COc1cc(NCc2nccn2C(F)F)cc(OC)c1.
What is the InChIKey of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,5-dimethoxyaniline?
The InChIKey is UBXVPLSVBSNJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O2/c1-19-10-5-9(6-11(7-10)20-2)17-8-12-16-3-4-18(12)13(14)15/h3-7,13,17H,8H2,1-2H3.
What are the key properties of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,5-dimethoxyaniline?
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,5-dimethoxyaniline has a molecular weight of 283.28 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,5-dimethoxyaniline is sourced from PubChem (CID 43111998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).