6-(4,4,4-trifluorobutoxy)-2,3-dihydro-1,4-benzodioxin-7-amine

C12H14F3NO3 — CID 82789711

IUPAC6-(4,4,4-trifluorobutoxy)-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESNc1cc2c(cc1OCCCC(F)(F)F)OCCO2
InChIInChI=1S/C12H14F3NO3/c13-12(14,15)2-1-3-17-9-7-11-10(6-8(9)16)18-4-5-19-11/h6-7H,1-5,16H2
InChIKeyPMLHKFCAQNHNEW-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.76
Rot. Bonds4

About 6-(4,4,4-trifluorobutoxy)-2,3-dihydro-1,4-benzodioxin-7-amine

6-(4,4,4-trifluorobutoxy)-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 82789711) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is 6-(4,4,4-trifluorobutoxy)-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-(4,4,4-trifluorobutoxy)-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID82789711
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Name6-(4,4,4-trifluorobutoxy)-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESNc1cc2c(cc1OCCCC(F)(F)F)OCCO2
InChIInChI=1S/C12H14F3NO3/c13-12(14,15)2-1-3-17-9-7-11-10(6-8(9)16)18-4-5-19-11/h6-7H,1-5,16H2
InChIKeyPMLHKFCAQNHNEW-UHFFFAOYSA-N
XLogP2.76
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4,4,4-trifluorobutoxy)-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-(4,4,4-trifluorobutoxy)-2,3-dihydro-1,4-benzodioxin-7-amine (CID 82789711) is 6-(4,4,4-trifluorobutoxy)-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-(4,4,4-trifluorobutoxy)-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-(4,4,4-trifluorobutoxy)-2,3-dihydro-1,4-benzodioxin-7-amine is Nc1cc2c(cc1OCCCC(F)(F)F)OCCO2.
What is the InChIKey of 6-(4,4,4-trifluorobutoxy)-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is PMLHKFCAQNHNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c13-12(14,15)2-1-3-17-9-7-11-10(6-8(9)16)18-4-5-19-11/h6-7H,1-5,16H2.
What are the key properties of 6-(4,4,4-trifluorobutoxy)-2,3-dihydro-1,4-benzodioxin-7-amine?
6-(4,4,4-trifluorobutoxy)-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 277.24 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4,4-trifluorobutoxy)-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 82789711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).