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

C14H17F2NO2 — CID 29048307

IUPACN-(cyclohexylmethyl)-2,2-difluoro-1,3-benzodioxol-5-amine
SMILESFC1(F)Oc2ccc(NCC3CCCCC3)cc2O1
InChIInChI=1S/C14H17F2NO2/c15-14(16)18-12-7-6-11(8-13(12)19-14)17-9-10-4-2-1-3-5-10/h6-8,10,17H,1-5,9H2
InChIKeyZYMLQEOIAFLFOT-UHFFFAOYSA-N
MW269.29 g/mol
LogP4.00
Rot. Bonds3

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

N-(cyclohexylmethyl)-2,2-difluoro-1,3-benzodioxol-5-amine (PubChem CID 29048307) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2,2-difluoro-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2,2-difluoro-1,3-benzodioxol-5-amine
PubChem CID29048307
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC NameN-(cyclohexylmethyl)-2,2-difluoro-1,3-benzodioxol-5-amine
SMILESFC1(F)Oc2ccc(NCC3CCCCC3)cc2O1
InChIInChI=1S/C14H17F2NO2/c15-14(16)18-12-7-6-11(8-13(12)19-14)17-9-10-4-2-1-3-5-10/h6-8,10,17H,1-5,9H2
InChIKeyZYMLQEOIAFLFOT-UHFFFAOYSA-N
XLogP4.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2,2-difluoro-1,3-benzodioxol-5-amine?
The IUPAC name of N-(cyclohexylmethyl)-2,2-difluoro-1,3-benzodioxol-5-amine (CID 29048307) is N-(cyclohexylmethyl)-2,2-difluoro-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-(cyclohexylmethyl)-2,2-difluoro-1,3-benzodioxol-5-amine?
The canonical SMILES for N-(cyclohexylmethyl)-2,2-difluoro-1,3-benzodioxol-5-amine is FC1(F)Oc2ccc(NCC3CCCCC3)cc2O1.
What is the InChIKey of N-(cyclohexylmethyl)-2,2-difluoro-1,3-benzodioxol-5-amine?
The InChIKey is ZYMLQEOIAFLFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c15-14(16)18-12-7-6-11(8-13(12)19-14)17-9-10-4-2-1-3-5-10/h6-8,10,17H,1-5,9H2.
What are the key properties of N-(cyclohexylmethyl)-2,2-difluoro-1,3-benzodioxol-5-amine?
N-(cyclohexylmethyl)-2,2-difluoro-1,3-benzodioxol-5-amine has a molecular weight of 269.29 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2,2-difluoro-1,3-benzodioxol-5-amine is sourced from PubChem (CID 29048307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).