1-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexan-1-ol

C14H17F2NO3 — CID 60896395

IUPAC1-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexan-1-ol
SMILESOC1(CNc2ccc3c(c2)OC(F)(F)O3)CCCCC1
InChIInChI=1S/C14H17F2NO3/c15-14(16)19-11-5-4-10(8-12(11)20-14)17-9-13(18)6-2-1-3-7-13/h4-5,8,17-18H,1-3,6-7,9H2
InChIKeyVHFKPLNDTPULJS-UHFFFAOYSA-N
MW285.29 g/mol
LogP3.12
Rot. Bonds3

About 1-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexan-1-ol

1-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexan-1-ol (PubChem CID 60896395) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is 1-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexan-1-ol
PubChem CID60896395
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name1-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexan-1-ol
SMILESOC1(CNc2ccc3c(c2)OC(F)(F)O3)CCCCC1
InChIInChI=1S/C14H17F2NO3/c15-14(16)19-11-5-4-10(8-12(11)20-14)17-9-13(18)6-2-1-3-7-13/h4-5,8,17-18H,1-3,6-7,9H2
InChIKeyVHFKPLNDTPULJS-UHFFFAOYSA-N
XLogP3.12
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexan-1-ol?
The IUPAC name of 1-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexan-1-ol (CID 60896395) is 1-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 1-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexan-1-ol is OC1(CNc2ccc3c(c2)OC(F)(F)O3)CCCCC1.
What is the InChIKey of 1-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexan-1-ol?
The InChIKey is VHFKPLNDTPULJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c15-14(16)19-11-5-4-10(8-12(11)20-14)17-9-13(18)6-2-1-3-7-13/h4-5,8,17-18H,1-3,6-7,9H2.
What are the key properties of 1-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexan-1-ol?
1-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexan-1-ol has a molecular weight of 285.29 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 60896395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).