1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4,4,4-trifluorobutan-1-amine

C12H14F3NOS — CID 106601203

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4,4,4-trifluorobutan-1-amine
SMILESNC(CCC(F)(F)F)C1CSc2ccccc2O1
InChIInChI=1S/C12H14F3NOS/c13-12(14,15)6-5-8(16)10-7-18-11-4-2-1-3-9(11)17-10/h1-4,8,10H,5-7,16H2
InChIKeyUKRDMYGZCDTADH-UHFFFAOYSA-N
MW277.31 g/mol
LogP3.21
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4,4,4-trifluorobutan-1-amine

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4,4,4-trifluorobutan-1-amine (PubChem CID 106601203) has the molecular formula C12H14F3NOS and a molecular weight of 277.31 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4,4,4-trifluorobutan-1-amine
PubChem CID106601203
Molecular FormulaC12H14F3NOS
Molecular Weight277.31 g/mol
Exact Mass277.07
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4,4,4-trifluorobutan-1-amine
SMILESNC(CCC(F)(F)F)C1CSc2ccccc2O1
InChIInChI=1S/C12H14F3NOS/c13-12(14,15)6-5-8(16)10-7-18-11-4-2-1-3-9(11)17-10/h1-4,8,10H,5-7,16H2
InChIKeyUKRDMYGZCDTADH-UHFFFAOYSA-N
XLogP3.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-methylpentan-1-amine
CID 106601340
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,4,4-trifluorobutan-1-amine
CID 65352554
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-3-(oxolan-2-yl)propan-1-amine
CID 106601247
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(4-ethylphenyl)ethanamine
CID 106601263
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylbutan-1-amine
CID 106601197
2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanamine
CID 106601289
[1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-methylpentyl]hydrazine
CID 107895416
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-methylhexan-1-ol
CID 106600918
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
CID 106601395
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)heptylhydrazine
CID 106602182
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-N,4-dimethylpent-4-en-1-amine
CID 106601538
2,3-dihydro-1,4-benzoxathiin-2-yl-(2-fluoro-5-methylphenyl)methanamine
CID 106601347

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4,4,4-trifluorobutan-1-amine (CID 106601203) is 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4,4,4-trifluorobutan-1-amine is NC(CCC(F)(F)F)C1CSc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4,4,4-trifluorobutan-1-amine?
The InChIKey is UKRDMYGZCDTADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NOS/c13-12(14,15)6-5-8(16)10-7-18-11-4-2-1-3-9(11)17-10/h1-4,8,10H,5-7,16H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4,4,4-trifluorobutan-1-amine?
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4,4,4-trifluorobutan-1-amine has a molecular weight of 277.31 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 106601203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).