2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]-1,3-benzodioxol-5-amine

C15H12F3NO2 — CID 63422823

IUPAC2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]-1,3-benzodioxol-5-amine
SMILESCc1cc(F)ccc1CNc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C15H12F3NO2/c1-9-6-11(16)3-2-10(9)8-19-12-4-5-13-14(7-12)21-15(17,18)20-13/h2-7,19H,8H2,1H3
InChIKeyAHKBMRPRODGRAR-UHFFFAOYSA-N
MW295.26 g/mol
LogP4.07
Rot. Bonds3

About 2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]-1,3-benzodioxol-5-amine

2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 63422823) has the molecular formula C15H12F3NO2 and a molecular weight of 295.26 g/mol. Its IUPAC name is 2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]-1,3-benzodioxol-5-amine
PubChem CID63422823
Molecular FormulaC15H12F3NO2
Molecular Weight295.26 g/mol
Exact Mass295.08
IUPAC Name2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]-1,3-benzodioxol-5-amine
SMILESCc1cc(F)ccc1CNc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C15H12F3NO2/c1-9-6-11(16)3-2-10(9)8-19-12-4-5-13-14(7-12)21-15(17,18)20-13/h2-7,19H,8H2,1H3
InChIKeyAHKBMRPRODGRAR-UHFFFAOYSA-N
XLogP4.07
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-4-fluorophenol
CID 103948200
2,2-difluoro-N-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 29044109
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
1-N-[(4-fluoro-2-methylphenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115376553
2,2-difluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzodioxol-5-amine
CID 103741999
2,2-difluoro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzodioxol-5-amine
CID 62743237
2,2-difluoro-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-1,3-benzodioxol-5-amine
CID 71582298
N-butyl-2,2-difluoro-1,3-benzodioxol-5-amine
CID 29277454
N-[(4-fluoro-2-methylphenyl)methyl]-3-iodoaniline
CID 63421874
2-chloro-5-[(4-fluoro-2-methylphenyl)methylamino]-N-methylbenzamide
CID 62134778
2,2-difluoro-N-(furan-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 63204036

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of 2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]-1,3-benzodioxol-5-amine (CID 63422823) is 2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for 2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for 2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]-1,3-benzodioxol-5-amine is Cc1cc(F)ccc1CNc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is AHKBMRPRODGRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2/c1-9-6-11(16)3-2-10(9)8-19-12-4-5-13-14(7-12)21-15(17,18)20-13/h2-7,19H,8H2,1H3.
What are the key properties of 2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]-1,3-benzodioxol-5-amine?
2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 295.26 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 63422823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).