4-[(1,3-benzodioxol-5-ylamino)methyl]-2,6-difluorophenol

C14H11F2NO3 — CID 79886832

IUPAC4-[(1,3-benzodioxol-5-ylamino)methyl]-2,6-difluorophenol
SMILESOc1c(F)cc(CNc2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C14H11F2NO3/c15-10-3-8(4-11(16)14(10)18)6-17-9-1-2-12-13(5-9)20-7-19-12/h1-5,17-18H,6-7H2
InChIKeyVIQXIESKAOBDIF-UHFFFAOYSA-N
MW279.24 g/mol
LogP3.01
Rot. Bonds3

About 4-[(1,3-benzodioxol-5-ylamino)methyl]-2,6-difluorophenol

4-[(1,3-benzodioxol-5-ylamino)methyl]-2,6-difluorophenol (PubChem CID 79886832) has the molecular formula C14H11F2NO3 and a molecular weight of 279.24 g/mol. Its IUPAC name is 4-[(1,3-benzodioxol-5-ylamino)methyl]-2,6-difluorophenol.

Molecular Properties

Compound Name4-[(1,3-benzodioxol-5-ylamino)methyl]-2,6-difluorophenol
PubChem CID79886832
Molecular FormulaC14H11F2NO3
Molecular Weight279.24 g/mol
Exact Mass279.07
IUPAC Name4-[(1,3-benzodioxol-5-ylamino)methyl]-2,6-difluorophenol
SMILESOc1c(F)cc(CNc2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C14H11F2NO3/c15-10-3-8(4-11(16)14(10)18)6-17-9-1-2-12-13(5-9)20-7-19-12/h1-5,17-18H,6-7H2
InChIKeyVIQXIESKAOBDIF-UHFFFAOYSA-N
XLogP3.01
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(1,3-benzodioxol-5-ylamino)methyl]-2,6-difluorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol
CID 28932299
N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 4789444
4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-fluorophenol
CID 64782974
4-[[4-(dimethylamino)anilino]methyl]-2,6-difluorophenol
CID 79891482
2,6-difluoro-4-[[4-(2-hydroxyethyl)anilino]methyl]phenol
CID 79891958
N-[2-(4-fluorophenyl)ethyl]-1,3-benzodioxol-5-amine;hydrochloride
CID 122129534
N-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 79669951
2,6-difluoro-4-[[3-(hydroxymethyl)anilino]methyl]phenol
CID 79891427
N-(1,3-benzodioxol-5-yl)-5-[(4-fluorophenyl)methylamino]pyridine-2-carboxamide
CID 109189807
N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trifluoroaniline
CID 62814652
4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-fluoroaniline
CID 43721490
N-[(4-propoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 28619903

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-benzodioxol-5-ylamino)methyl]-2,6-difluorophenol?
The IUPAC name of 4-[(1,3-benzodioxol-5-ylamino)methyl]-2,6-difluorophenol (CID 79886832) is 4-[(1,3-benzodioxol-5-ylamino)methyl]-2,6-difluorophenol.
What is the SMILES notation for 4-[(1,3-benzodioxol-5-ylamino)methyl]-2,6-difluorophenol?
The canonical SMILES for 4-[(1,3-benzodioxol-5-ylamino)methyl]-2,6-difluorophenol is Oc1c(F)cc(CNc2ccc3c(c2)OCO3)cc1F.
What is the InChIKey of 4-[(1,3-benzodioxol-5-ylamino)methyl]-2,6-difluorophenol?
The InChIKey is VIQXIESKAOBDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO3/c15-10-3-8(4-11(16)14(10)18)6-17-9-1-2-12-13(5-9)20-7-19-12/h1-5,17-18H,6-7H2.
What are the key properties of 4-[(1,3-benzodioxol-5-ylamino)methyl]-2,6-difluorophenol?
4-[(1,3-benzodioxol-5-ylamino)methyl]-2,6-difluorophenol has a molecular weight of 279.24 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-benzodioxol-5-ylamino)methyl]-2,6-difluorophenol is sourced from PubChem (CID 79886832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).