2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-4-fluorophenol

C14H10F3NO3 — CID 103948200

IUPAC2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-4-fluorophenol
SMILESOc1ccc(F)cc1CNc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C14H10F3NO3/c15-9-1-3-11(19)8(5-9)7-18-10-2-4-12-13(6-10)21-14(16,17)20-12/h1-6,18-19H,7H2
InChIKeyABFNISBCUSGEOR-UHFFFAOYSA-N
MW297.23 g/mol
LogP3.46
Rot. Bonds3

About 2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-4-fluorophenol

2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-4-fluorophenol (PubChem CID 103948200) has the molecular formula C14H10F3NO3 and a molecular weight of 297.23 g/mol. Its IUPAC name is 2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-4-fluorophenol
PubChem CID103948200
Molecular FormulaC14H10F3NO3
Molecular Weight297.23 g/mol
Exact Mass297.06
IUPAC Name2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-4-fluorophenol
SMILESOc1ccc(F)cc1CNc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C14H10F3NO3/c15-9-1-3-11(19)8(5-9)7-18-10-2-4-12-13(6-10)21-14(16,17)20-12/h1-6,18-19H,7H2
InChIKeyABFNISBCUSGEOR-UHFFFAOYSA-N
XLogP3.46
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 63422823
N-benzyl-2,2-difluoro-1,3-benzodioxol-5-amine
CID 28510098
N-[(2,3-dichlorophenyl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine
CID 29031116
2,2-difluoro-N-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 29044109
2,2-difluoro-N-(furan-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 63204036
4-fluoro-2-[(4-propylanilino)methyl]phenol
CID 103947766
4-fluoro-2-[[4-(trifluoromethoxy)anilino]methyl]phenol
CID 103947759
2-[(3-fluoroanilino)methyl]phenol
CID 27267422
N-butyl-2,2-difluoro-1,3-benzodioxol-5-amine
CID 29277454
2-[(2,6-dichloro-4-fluoroanilino)methyl]-4-fluorophenol
CID 107694554
2-[(3-fluoroanilino)methyl]-4-methylphenol
CID 63323256
1-[4-[(5-fluoro-2-hydroxyphenyl)methylamino]phenyl]-3-methylurea
CID 107694378

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-4-fluorophenol?
The IUPAC name of 2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-4-fluorophenol (CID 103948200) is 2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-4-fluorophenol.
What is the SMILES notation for 2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-4-fluorophenol?
The canonical SMILES for 2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-4-fluorophenol is Oc1ccc(F)cc1CNc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-4-fluorophenol?
The InChIKey is ABFNISBCUSGEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO3/c15-9-1-3-11(19)8(5-9)7-18-10-2-4-12-13(6-10)21-14(16,17)20-12/h1-6,18-19H,7H2.
What are the key properties of 2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-4-fluorophenol?
2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-4-fluorophenol has a molecular weight of 297.23 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-4-fluorophenol is sourced from PubChem (CID 103948200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).