N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C13H13F2N3O2 — CID 43111971

IUPACN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESFC(F)n1ccnc1CNc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H13F2N3O2/c14-13(15)18-4-3-16-12(18)8-17-9-1-2-10-11(7-9)20-6-5-19-10/h1-4,7,13,17H,5-6,8H2
InChIKeyUIPGGSBIBVBTNA-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.66
Rot. Bonds4

About N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 43111971) has the molecular formula C13H13F2N3O2 and a molecular weight of 281.26 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID43111971
Molecular FormulaC13H13F2N3O2
Molecular Weight281.26 g/mol
Exact Mass281.10
IUPAC NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESFC(F)n1ccnc1CNc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H13F2N3O2/c14-13(15)18-4-3-16-12(18)8-17-9-1-2-10-11(7-9)20-6-5-19-10/h1-4,7,13,17H,5-6,8H2
InChIKeyUIPGGSBIBVBTNA-UHFFFAOYSA-N
XLogP2.66
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-iodoaniline
CID 113253411
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,5-dimethylaniline
CID 43111999
N-[(1-ethylimidazol-2-yl)methyl]-1,3-benzodioxol-5-amine
CID 62356540
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3,5-dimethoxyaniline
CID 43111998
1-(1,3-benzodioxol-5-ylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111845834
3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 71973366
1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine
CID 17468387
N-[[3-(difluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115525956
N-[(2-methylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 62746951
N-[(1-methylpyrrol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 28876641
2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 60500061
2-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-iodoaniline
CID 113253408

Frequently Asked Questions

What is the IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 43111971) is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is FC(F)n1ccnc1CNc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is UIPGGSBIBVBTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2/c14-13(15)18-4-3-16-12(18)8-17-9-1-2-10-11(7-9)20-6-5-19-10/h1-4,7,13,17H,5-6,8H2.
What are the key properties of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 281.26 g/mol, XLogP of 2.66, 4 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]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 43111971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).