6-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine

C12H15F3N2O2 — CID 115515255

IUPAC6-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESNc1cc2c(cc1NCCCC(F)(F)F)OCCO2
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)2-1-3-17-9-7-11-10(6-8(9)16)18-4-5-19-11/h6-7,17H,1-5,16H2
InChIKeyKPDPOUHDJMLKEM-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.79
Rot. Bonds4

About 6-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine

6-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine (PubChem CID 115515255) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 6-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine.

Molecular Properties

Compound Name6-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
PubChem CID115515255
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name6-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESNc1cc2c(cc1NCCCC(F)(F)F)OCCO2
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)2-1-3-17-9-7-11-10(6-8(9)16)18-4-5-19-11/h6-7,17H,1-5,16H2
InChIKeyKPDPOUHDJMLKEM-UHFFFAOYSA-N
XLogP2.79
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.79
H-Bond Donors ≤ 52
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'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-N-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 54934736
6-(4,4,4-trifluorobutoxy)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 82789711
6-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 28904068
4-methoxy-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine
CID 115515270
4-bromo-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine
CID 115515448
4-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopropylbutanamide
CID 79378774
6-N-(2-methylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 113471586
6-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 28904330
6-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 28904773
6-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 80681156
2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(hydroxymethyl)propane-1,3-diol
CID 107845728
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4,4,4-trifluorobutan-1-amine
CID 115513458

Frequently Asked Questions

What is the IUPAC name of 6-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The IUPAC name of 6-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine (CID 115515255) is 6-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine.
What is the SMILES notation for 6-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The canonical SMILES for 6-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine is Nc1cc2c(cc1NCCCC(F)(F)F)OCCO2.
What is the InChIKey of 6-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The InChIKey is KPDPOUHDJMLKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c13-12(14,15)2-1-3-17-9-7-11-10(6-8(9)16)18-4-5-19-11/h6-7,17H,1-5,16H2.
What are the key properties of 6-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
6-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine has a molecular weight of 276.26 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine is sourced from PubChem (CID 115515255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).