2,2-difluoro-N-(4-methylcycloheptyl)-1,3-benzodioxol-5-amine

C15H19F2NO2 — CID 65080837

IUPAC2,2-difluoro-N-(4-methylcycloheptyl)-1,3-benzodioxol-5-amine
SMILESCC1CCCC(Nc2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C15H19F2NO2/c1-10-3-2-4-11(6-5-10)18-12-7-8-13-14(9-12)20-15(16,17)19-13/h7-11,18H,2-6H2,1H3
InChIKeyJEDOUUHGDJIYIB-UHFFFAOYSA-N
MW283.32 g/mol
LogP4.39
Rot. Bonds2

About 2,2-difluoro-N-(4-methylcycloheptyl)-1,3-benzodioxol-5-amine

2,2-difluoro-N-(4-methylcycloheptyl)-1,3-benzodioxol-5-amine (PubChem CID 65080837) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is 2,2-difluoro-N-(4-methylcycloheptyl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name2,2-difluoro-N-(4-methylcycloheptyl)-1,3-benzodioxol-5-amine
PubChem CID65080837
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name2,2-difluoro-N-(4-methylcycloheptyl)-1,3-benzodioxol-5-amine
SMILESCC1CCCC(Nc2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C15H19F2NO2/c1-10-3-2-4-11(6-5-10)18-12-7-8-13-14(9-12)20-15(16,17)19-13/h7-11,18H,2-6H2,1H3
InChIKeyJEDOUUHGDJIYIB-UHFFFAOYSA-N
XLogP4.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 54.39
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-difluoro-N-(thian-3-yl)-1,3-benzodioxol-5-amine
CID 62871583
N-(3,4-difluorophenyl)-4-methylcycloheptan-1-amine
CID 65081163
2,2-difluoro-N-(2-methylcyclohexyl)-1,3-benzodioxol-5-amine
CID 43109383
trans-(1S,2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]cyclopentan-1-ol
CID 102732980
1-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylpyrrolidin-3-amine
CID 115871509
N-(3,4-dichlorophenyl)-4-methylcycloheptan-1-amine
CID 65080891
N-(3-bromo-4-fluorophenyl)-4-methylcycloheptan-1-amine
CID 104776025
N-(3-bromo-4-methylphenyl)-4-methylcycloheptan-1-amine
CID 65080494
N-(3-methylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43193592
N-cyclobutyl-2,2-dimethyl-3H-1-benzofuran-5-amine
CID 83486317
N-(2-bicyclo[2.2.1]heptanyl)-2,2-difluoro-1,3-benzodioxol-5-amine
CID 63422949
2-chloro-N-methyl-5-[(4-methylcycloheptyl)amino]benzamide
CID 65079977

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-(4-methylcycloheptyl)-1,3-benzodioxol-5-amine?
The IUPAC name of 2,2-difluoro-N-(4-methylcycloheptyl)-1,3-benzodioxol-5-amine (CID 65080837) is 2,2-difluoro-N-(4-methylcycloheptyl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for 2,2-difluoro-N-(4-methylcycloheptyl)-1,3-benzodioxol-5-amine?
The canonical SMILES for 2,2-difluoro-N-(4-methylcycloheptyl)-1,3-benzodioxol-5-amine is CC1CCCC(Nc2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of 2,2-difluoro-N-(4-methylcycloheptyl)-1,3-benzodioxol-5-amine?
The InChIKey is JEDOUUHGDJIYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO2/c1-10-3-2-4-11(6-5-10)18-12-7-8-13-14(9-12)20-15(16,17)19-13/h7-11,18H,2-6H2,1H3.
What are the key properties of 2,2-difluoro-N-(4-methylcycloheptyl)-1,3-benzodioxol-5-amine?
2,2-difluoro-N-(4-methylcycloheptyl)-1,3-benzodioxol-5-amine has a molecular weight of 283.32 g/mol, XLogP of 4.39, 2 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-methylcycloheptyl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 65080837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).