2,2-difluoro-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-1,3-benzodioxol-5-amine

C17H21F2NO2 — CID 71582298

IUPAC2,2-difluoro-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCC1=C(CNc2ccc3c(c2)OC(F)(F)O3)C(C)(C)CCC1
InChIInChI=1S/C17H21F2NO2/c1-11-5-4-8-16(2,3)13(11)10-20-12-6-7-14-15(9-12)22-17(18,19)21-14/h6-7,9,20H,4-5,8,10H2,1-3H3
InChIKeyMAGZXMFUBOEZJP-UHFFFAOYSA-N
MW309.36 g/mol
LogP4.95
Rot. Bonds3

About 2,2-difluoro-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-1,3-benzodioxol-5-amine

2,2-difluoro-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 71582298) has the molecular formula C17H21F2NO2 and a molecular weight of 309.36 g/mol. Its IUPAC name is 2,2-difluoro-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name2,2-difluoro-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-1,3-benzodioxol-5-amine
PubChem CID71582298
Molecular FormulaC17H21F2NO2
Molecular Weight309.36 g/mol
Exact Mass309.15
IUPAC Name2,2-difluoro-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCC1=C(CNc2ccc3c(c2)OC(F)(F)O3)C(C)(C)CCC1
InChIInChI=1S/C17H21F2NO2/c1-11-5-4-8-16(2,3)13(11)10-20-12-6-7-14-15(9-12)22-17(18,19)21-14/h6-7,9,20H,4-5,8,10H2,1-3H3
InChIKeyMAGZXMFUBOEZJP-UHFFFAOYSA-N
XLogP4.95
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-1,3-benzodioxol-5-amine with MolForge

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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
2,2-difluoro-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxol-5-amine
CID 107911357
1-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexan-1-ol
CID 60896395
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
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
2,2-difluoro-N-(furan-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 63204036
2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-4-fluorophenol
CID 103948200
N-[(2,3-dichlorophenyl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine
CID 29031116
2,2-difluoro-N-(piperidin-2-ylmethyl)-1,3-benzodioxol-5-amine
CID 106632861

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of 2,2-difluoro-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-1,3-benzodioxol-5-amine (CID 71582298) is 2,2-difluoro-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for 2,2-difluoro-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for 2,2-difluoro-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-1,3-benzodioxol-5-amine is CC1=C(CNc2ccc3c(c2)OC(F)(F)O3)C(C)(C)CCC1.
What is the InChIKey of 2,2-difluoro-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is MAGZXMFUBOEZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO2/c1-11-5-4-8-16(2,3)13(11)10-20-12-6-7-14-15(9-12)22-17(18,19)21-14/h6-7,9,20H,4-5,8,10H2,1-3H3.
What are the key properties of 2,2-difluoro-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-1,3-benzodioxol-5-amine?
2,2-difluoro-N-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 309.36 g/mol, XLogP of 4.95, 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-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 71582298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).