2,2-difluoro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzodioxol-5-amine

C12H11F2N3O2 — CID 62743237

IUPAC2,2-difluoro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCc1ncc(CNc2ccc3c(c2)OC(F)(F)O3)[nH]1
InChIInChI=1S/C12H11F2N3O2/c1-7-15-5-9(17-7)6-16-8-2-3-10-11(4-8)19-12(13,14)18-10/h2-5,16H,6H2,1H3,(H,15,17)
InChIKeyLGQIWTHLJVGSGN-UHFFFAOYSA-N
MW267.24 g/mol
LogP2.65
Rot. Bonds3

About 2,2-difluoro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzodioxol-5-amine

2,2-difluoro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 62743237) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2,2-difluoro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name2,2-difluoro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzodioxol-5-amine
PubChem CID62743237
Molecular FormulaC12H11F2N3O2
Molecular Weight267.24 g/mol
Exact Mass267.08
IUPAC Name2,2-difluoro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCc1ncc(CNc2ccc3c(c2)OC(F)(F)O3)[nH]1
InChIInChI=1S/C12H11F2N3O2/c1-7-15-5-9(17-7)6-16-8-2-3-10-11(4-8)19-12(13,14)18-10/h2-5,16H,6H2,1H3,(H,15,17)
InChIKeyLGQIWTHLJVGSGN-UHFFFAOYSA-N
XLogP2.65
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzodioxol-5-amine
CID 103741999
N-benzyl-2,2-difluoro-1,3-benzodioxol-5-amine
CID 28510098
2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 63422823
6-methoxy-N-[(2-methyl-1H-imidazol-5-yl)methyl]pyridin-3-amine
CID 62741207
N-butyl-2,2-difluoro-1,3-benzodioxol-5-amine
CID 29277454
2,2-difluoro-N-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 29044109
N-[4-[(2-methyl-1H-imidazol-5-yl)methylamino]phenyl]methanesulfonamide
CID 62741428
2,2-difluoro-N-(furan-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 63204036
N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-propan-2-yloxyaniline
CID 62743816
N-[(2,3-dichlorophenyl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine
CID 29031116
N-[(2-methyl-1H-imidazol-5-yl)methyl]-9H-fluoren-2-amine
CID 62741958
3-(difluoromethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline
CID 62743456

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of 2,2-difluoro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzodioxol-5-amine (CID 62743237) is 2,2-difluoro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for 2,2-difluoro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for 2,2-difluoro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzodioxol-5-amine is Cc1ncc(CNc2ccc3c(c2)OC(F)(F)O3)[nH]1.
What is the InChIKey of 2,2-difluoro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is LGQIWTHLJVGSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c1-7-15-5-9(17-7)6-16-8-2-3-10-11(4-8)19-12(13,14)18-10/h2-5,16H,6H2,1H3,(H,15,17).
What are the key properties of 2,2-difluoro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzodioxol-5-amine?
2,2-difluoro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 267.24 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 62743237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).