N-butyl-2,2-difluoro-1,3-benzodioxol-5-amine

C11H13F2NO2 — CID 29277454

IUPACN-butyl-2,2-difluoro-1,3-benzodioxol-5-amine
SMILESCCCCNc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C11H13F2NO2/c1-2-3-6-14-8-4-5-9-10(7-8)16-11(12,13)15-9/h4-5,7,14H,2-3,6H2,1H3
InChIKeyKAFCCNMNNBFLOI-UHFFFAOYSA-N
MW229.23 g/mol
LogP3.22
Rot. Bonds4

About N-butyl-2,2-difluoro-1,3-benzodioxol-5-amine

N-butyl-2,2-difluoro-1,3-benzodioxol-5-amine (PubChem CID 29277454) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is N-butyl-2,2-difluoro-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-butyl-2,2-difluoro-1,3-benzodioxol-5-amine
PubChem CID29277454
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC NameN-butyl-2,2-difluoro-1,3-benzodioxol-5-amine
SMILESCCCCNc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C11H13F2NO2/c1-2-3-6-14-8-4-5-9-10(7-8)16-11(12,13)15-9/h4-5,7,14H,2-3,6H2,1H3
InChIKeyKAFCCNMNNBFLOI-UHFFFAOYSA-N
XLogP3.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-N-(2-propylsulfonylethyl)-1,3-benzodioxol-5-amine
CID 106723033
5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pentanenitrile
CID 60681781
N-butyl-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]propanamide
CID 43113642
N-butyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 15482224
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate
CID 7224284
N-benzyl-2,2-difluoro-1,3-benzodioxol-5-amine
CID 28510098
2,2-difluoro-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxol-5-amine
CID 107911357
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]acetamide
CID 28577635
2,2-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzodioxol-5-amine
CID 61492676
2,2-difluoro-N-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 29044109
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methoxypropyl)acetamide
CID 60673317
2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 63422823

Frequently Asked Questions

What is the IUPAC name of N-butyl-2,2-difluoro-1,3-benzodioxol-5-amine?
The IUPAC name of N-butyl-2,2-difluoro-1,3-benzodioxol-5-amine (CID 29277454) is N-butyl-2,2-difluoro-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-butyl-2,2-difluoro-1,3-benzodioxol-5-amine?
The canonical SMILES for N-butyl-2,2-difluoro-1,3-benzodioxol-5-amine is CCCCNc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-butyl-2,2-difluoro-1,3-benzodioxol-5-amine?
The InChIKey is KAFCCNMNNBFLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-2-3-6-14-8-4-5-9-10(7-8)16-11(12,13)15-9/h4-5,7,14H,2-3,6H2,1H3.
What are the key properties of N-butyl-2,2-difluoro-1,3-benzodioxol-5-amine?
N-butyl-2,2-difluoro-1,3-benzodioxol-5-amine has a molecular weight of 229.23 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,2-difluoro-1,3-benzodioxol-5-amine is sourced from PubChem (CID 29277454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).