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

C14H17F2NO2 — CID 43109383

IUPAC2,2-difluoro-N-(2-methylcyclohexyl)-1,3-benzodioxol-5-amine
SMILESCC1CCCCC1Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C14H17F2NO2/c1-9-4-2-3-5-11(9)17-10-6-7-12-13(8-10)19-14(15,16)18-12/h6-9,11,17H,2-5H2,1H3
InChIKeyJAXQVMOECKJKCL-UHFFFAOYSA-N
MW269.29 g/mol
LogP4.00
Rot. Bonds2

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

2,2-difluoro-N-(2-methylcyclohexyl)-1,3-benzodioxol-5-amine (PubChem CID 43109383) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 2,2-difluoro-N-(2-methylcyclohexyl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name2,2-difluoro-N-(2-methylcyclohexyl)-1,3-benzodioxol-5-amine
PubChem CID43109383
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name2,2-difluoro-N-(2-methylcyclohexyl)-1,3-benzodioxol-5-amine
SMILESCC1CCCCC1Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C14H17F2NO2/c1-9-4-2-3-5-11(9)17-10-6-7-12-13(8-10)19-14(15,16)18-12/h6-9,11,17H,2-5H2,1H3
InChIKeyJAXQVMOECKJKCL-UHFFFAOYSA-N
XLogP4.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 54.00
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

trans-(1S,2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]cyclopentan-1-ol
CID 102732980
N-(2-methylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43193591
N-(2-bicyclo[2.2.1]heptanyl)-2,2-difluoro-1,3-benzodioxol-5-amine
CID 63422949
2,2-difluoro-N-(4-methylcycloheptyl)-1,3-benzodioxol-5-amine
CID 65080837
2,2-difluoro-N-(thian-3-yl)-1,3-benzodioxol-5-amine
CID 62871583
1-cyclopropyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylpyrrolidin-3-amine
CID 115871509
4-N-(2-methylcyclohexyl)benzene-1,2,4-triamine
CID 106750255
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2,2-dimethylcyclobutan-1-ol
CID 112633175
4-fluoro-N-[(1R,2S)-2-methylcyclopentyl]aniline
CID 96923123
3,5-difluoro-N-[(1R,2S)-2-methylcyclopentyl]aniline
CID 96923141
4-bromo-3-chloro-N-(2-methylcyclohexyl)aniline
CID 107619202
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-methylcyclohexyl)-1,3-benzodioxol-5-amine?
The IUPAC name of 2,2-difluoro-N-(2-methylcyclohexyl)-1,3-benzodioxol-5-amine (CID 43109383) is 2,2-difluoro-N-(2-methylcyclohexyl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for 2,2-difluoro-N-(2-methylcyclohexyl)-1,3-benzodioxol-5-amine?
The canonical SMILES for 2,2-difluoro-N-(2-methylcyclohexyl)-1,3-benzodioxol-5-amine is CC1CCCCC1Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2,2-difluoro-N-(2-methylcyclohexyl)-1,3-benzodioxol-5-amine?
The InChIKey is JAXQVMOECKJKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-9-4-2-3-5-11(9)17-10-6-7-12-13(8-10)19-14(15,16)18-12/h6-9,11,17H,2-5H2,1H3.
What are the key properties of 2,2-difluoro-N-(2-methylcyclohexyl)-1,3-benzodioxol-5-amine?
2,2-difluoro-N-(2-methylcyclohexyl)-1,3-benzodioxol-5-amine has a molecular weight of 269.29 g/mol, XLogP of 4.00, 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-(2-methylcyclohexyl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43109383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).