6-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-1,3-benzodioxol-4-amine

C15H17F2NO2 — CID 166073434

IUPAC6-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-1,3-benzodioxol-4-amine
SMILESNc1cc(/C=C/C2CCC(F)(F)CC2)cc2c1OCO2
InChIInChI=1S/C15H17F2NO2/c16-15(17)5-3-10(4-6-15)1-2-11-7-12(18)14-13(8-11)19-9-20-14/h1-2,7-8,10H,3-6,9,18H2/b2-1+
InChIKeyJTVMVMAINMSEJM-OWOJBTEDSA-N
MW281.30 g/mol
LogP3.84
Rot. Bonds2

About 6-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-1,3-benzodioxol-4-amine

6-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-1,3-benzodioxol-4-amine (PubChem CID 166073434) has the molecular formula C15H17F2NO2 and a molecular weight of 281.30 g/mol. Its IUPAC name is 6-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-1,3-benzodioxol-4-amine.

Molecular Properties

Compound Name6-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-1,3-benzodioxol-4-amine
PubChem CID166073434
Molecular FormulaC15H17F2NO2
Molecular Weight281.30 g/mol
Exact Mass281.12
IUPAC Name6-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-1,3-benzodioxol-4-amine
SMILESNc1cc(/C=C/C2CCC(F)(F)CC2)cc2c1OCO2
InChIInChI=1S/C15H17F2NO2/c16-15(17)5-3-10(4-6-15)1-2-11-7-12(18)14-13(8-11)19-9-20-14/h1-2,7-8,10H,3-6,9,18H2/b2-1+
InChIKeyJTVMVMAINMSEJM-OWOJBTEDSA-N
XLogP3.84
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-1,3-benzodioxol-4-amine?
The IUPAC name of 6-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-1,3-benzodioxol-4-amine (CID 166073434) is 6-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-1,3-benzodioxol-4-amine.
What is the SMILES notation for 6-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-1,3-benzodioxol-4-amine?
The canonical SMILES for 6-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-1,3-benzodioxol-4-amine is Nc1cc(/C=C/C2CCC(F)(F)CC2)cc2c1OCO2.
What is the InChIKey of 6-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-1,3-benzodioxol-4-amine?
The InChIKey is JTVMVMAINMSEJM-OWOJBTEDSA-N. The full InChI is InChI=1S/C15H17F2NO2/c16-15(17)5-3-10(4-6-15)1-2-11-7-12(18)14-13(8-11)19-9-20-14/h1-2,7-8,10H,3-6,9,18H2/b2-1+.
What are the key properties of 6-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-1,3-benzodioxol-4-amine?
6-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-1,3-benzodioxol-4-amine has a molecular weight of 281.30 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-1,3-benzodioxol-4-amine is sourced from PubChem (CID 166073434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).