2,2-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzodioxol-5-amine

C11H10F5NO3 — CID 61492676

IUPAC2,2-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzodioxol-5-amine
SMILESFC(F)(F)COCCNc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C11H10F5NO3/c12-10(13,14)6-18-4-3-17-7-1-2-8-9(5-7)20-11(15,16)19-8/h1-2,5,17H,3-4,6H2
InChIKeyRYJJWSVRRASCMO-UHFFFAOYSA-N
MW299.20 g/mol
LogP3.00
Rot. Bonds5

About 2,2-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzodioxol-5-amine

2,2-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzodioxol-5-amine (PubChem CID 61492676) has the molecular formula C11H10F5NO3 and a molecular weight of 299.20 g/mol. Its IUPAC name is 2,2-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name2,2-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzodioxol-5-amine
PubChem CID61492676
Molecular FormulaC11H10F5NO3
Molecular Weight299.20 g/mol
Exact Mass299.06
IUPAC Name2,2-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzodioxol-5-amine
SMILESFC(F)(F)COCCNc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C11H10F5NO3/c12-10(13,14)6-18-4-3-17-7-1-2-8-9(5-7)20-11(15,16)19-8/h1-2,5,17H,3-4,6H2
InChIKeyRYJJWSVRRASCMO-UHFFFAOYSA-N
XLogP3.00
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-butyl-2,2-difluoro-1,3-benzodioxol-5-amine
CID 29277454
4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 61492510
4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 61492242
2,2-difluoro-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxol-5-amine
CID 107911357
5-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pentanenitrile
CID 60681781
4-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 54962007
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]acetamide
CID 28577635
2,2-difluoro-N-(2-propylsulfonylethyl)-1,3-benzodioxol-5-amine
CID 106723033
6-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-3-amine
CID 54962267
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methoxypropyl)acetamide
CID 60673317
2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]isoindole-1,3-dione
CID 61492358
2,2-difluoro-N-(furan-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 63204036

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzodioxol-5-amine?
The IUPAC name of 2,2-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzodioxol-5-amine (CID 61492676) is 2,2-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for 2,2-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for 2,2-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzodioxol-5-amine is FC(F)(F)COCCNc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2,2-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzodioxol-5-amine?
The InChIKey is RYJJWSVRRASCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F5NO3/c12-10(13,14)6-18-4-3-17-7-1-2-8-9(5-7)20-11(15,16)19-8/h1-2,5,17H,3-4,6H2.
What are the key properties of 2,2-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzodioxol-5-amine?
2,2-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzodioxol-5-amine has a molecular weight of 299.20 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 61492676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).