[3-(1,3-benzodioxol-5-ylmethyl)-5-(2,4-difluorophenyl)imidazol-4-yl]methanamine

C18H15F2N3O2 — CID 24765273

IUPAC[3-(1,3-benzodioxol-5-ylmethyl)-5-(2,4-difluorophenyl)imidazol-4-yl]methanamine
SMILESNCc1c(-c2ccc(F)cc2F)ncn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H15F2N3O2/c19-12-2-3-13(14(20)6-12)18-15(7-21)23(9-22-18)8-11-1-4-16-17(5-11)25-10-24-16/h1-6,9H,7-8,10,21H2
InChIKeyZINBFSWBTZYHNO-UHFFFAOYSA-N
MW343.33 g/mol
LogP3.06
Rot. Bonds4

About [3-(1,3-benzodioxol-5-ylmethyl)-5-(2,4-difluorophenyl)imidazol-4-yl]methanamine

[3-(1,3-benzodioxol-5-ylmethyl)-5-(2,4-difluorophenyl)imidazol-4-yl]methanamine (PubChem CID 24765273) has the molecular formula C18H15F2N3O2 and a molecular weight of 343.33 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-ylmethyl)-5-(2,4-difluorophenyl)imidazol-4-yl]methanamine.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-ylmethyl)-5-(2,4-difluorophenyl)imidazol-4-yl]methanamine
PubChem CID24765273
Molecular FormulaC18H15F2N3O2
Molecular Weight343.33 g/mol
Exact Mass343.11
IUPAC Name[3-(1,3-benzodioxol-5-ylmethyl)-5-(2,4-difluorophenyl)imidazol-4-yl]methanamine
SMILESNCc1c(-c2ccc(F)cc2F)ncn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H15F2N3O2/c19-12-2-3-13(14(20)6-12)18-15(7-21)23(9-22-18)8-11-1-4-16-17(5-11)25-10-24-16/h1-6,9H,7-8,10,21H2
InChIKeyZINBFSWBTZYHNO-UHFFFAOYSA-N
XLogP3.06
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-ylmethyl)-5-(2,4-difluorophenyl)imidazol-4-yl]methanamine?
The IUPAC name of [3-(1,3-benzodioxol-5-ylmethyl)-5-(2,4-difluorophenyl)imidazol-4-yl]methanamine (CID 24765273) is [3-(1,3-benzodioxol-5-ylmethyl)-5-(2,4-difluorophenyl)imidazol-4-yl]methanamine.
What is the SMILES notation for [3-(1,3-benzodioxol-5-ylmethyl)-5-(2,4-difluorophenyl)imidazol-4-yl]methanamine?
The canonical SMILES for [3-(1,3-benzodioxol-5-ylmethyl)-5-(2,4-difluorophenyl)imidazol-4-yl]methanamine is NCc1c(-c2ccc(F)cc2F)ncn1Cc1ccc2c(c1)OCO2.
What is the InChIKey of [3-(1,3-benzodioxol-5-ylmethyl)-5-(2,4-difluorophenyl)imidazol-4-yl]methanamine?
The InChIKey is ZINBFSWBTZYHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O2/c19-12-2-3-13(14(20)6-12)18-15(7-21)23(9-22-18)8-11-1-4-16-17(5-11)25-10-24-16/h1-6,9H,7-8,10,21H2.
What are the key properties of [3-(1,3-benzodioxol-5-ylmethyl)-5-(2,4-difluorophenyl)imidazol-4-yl]methanamine?
[3-(1,3-benzodioxol-5-ylmethyl)-5-(2,4-difluorophenyl)imidazol-4-yl]methanamine has a molecular weight of 343.33 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-ylmethyl)-5-(2,4-difluorophenyl)imidazol-4-yl]methanamine is sourced from PubChem (CID 24765273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).