3,3,3-trifluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-1-amine

C13H16F3NO2S — CID 64988204

IUPAC3,3,3-trifluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-1-amine
SMILESCSc1cc2c(cc1CNCCC(F)(F)F)OCCO2
InChIInChI=1S/C13H16F3NO2S/c1-20-12-7-11-10(18-4-5-19-11)6-9(12)8-17-3-2-13(14,15)16/h6-7,17H,2-5,8H2,1H3
InChIKeyIUYHGADNGBWYKF-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.22
Rot. Bonds5

About 3,3,3-trifluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-1-amine

3,3,3-trifluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-1-amine (PubChem CID 64988204) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-1-amine
PubChem CID64988204
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name3,3,3-trifluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-1-amine
SMILESCSc1cc2c(cc1CNCCC(F)(F)F)OCCO2
InChIInChI=1S/C13H16F3NO2S/c1-20-12-7-11-10(18-4-5-19-11)6-9(12)8-17-3-2-13(14,15)16/h6-7,17H,2-5,8H2,1H3
InChIKeyIUYHGADNGBWYKF-UHFFFAOYSA-N
XLogP3.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethanol
CID 64989579
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pentan-1-amine
CID 64989479
3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 64988787
N,N-dimethyl-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 64988150
methyl 3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate
CID 64988883
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 82685055
2-methoxy-2-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-1-amine
CID 115656312
1-methoxy-4-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-2-ol
CID 103876268
3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propane-1,2-diol
CID 66177597
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-pyrazol-1-ylethanamine
CID 64988200
2-fluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline
CID 64989259
1-(2,2-dimethylcyclopropyl)-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
CID 103699453

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-1-amine (CID 64988204) is 3,3,3-trifluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-1-amine is CSc1cc2c(cc1CNCCC(F)(F)F)OCCO2.
What is the InChIKey of 3,3,3-trifluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-1-amine?
The InChIKey is IUYHGADNGBWYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-20-12-7-11-10(18-4-5-19-11)6-9(12)8-17-3-2-13(14,15)16/h6-7,17H,2-5,8H2,1H3.
What are the key properties of 3,3,3-trifluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-1-amine?
3,3,3-trifluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-1-amine has a molecular weight of 307.34 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-1-amine is sourced from PubChem (CID 64988204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).