3,3,3-trifluoro-2-[(2-methylfuran-3-yl)sulfanylmethyl]propan-1-amine

C9H12F3NOS — CID 107781137

IUPAC3,3,3-trifluoro-2-[(2-methylfuran-3-yl)sulfanylmethyl]propan-1-amine
SMILESCc1occc1SCC(CN)C(F)(F)F
InChIInChI=1S/C9H12F3NOS/c1-6-8(2-3-14-6)15-5-7(4-13)9(10,11)12/h2-3,7H,4-5,13H2,1H3
InChIKeyRXYGYOBPLPQGGR-UHFFFAOYSA-N
MW239.26 g/mol
LogP2.82
Rot. Bonds4

About 3,3,3-trifluoro-2-[(2-methylfuran-3-yl)sulfanylmethyl]propan-1-amine

3,3,3-trifluoro-2-[(2-methylfuran-3-yl)sulfanylmethyl]propan-1-amine (PubChem CID 107781137) has the molecular formula C9H12F3NOS and a molecular weight of 239.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-methylfuran-3-yl)sulfanylmethyl]propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-methylfuran-3-yl)sulfanylmethyl]propan-1-amine
PubChem CID107781137
Molecular FormulaC9H12F3NOS
Molecular Weight239.26 g/mol
Exact Mass239.06
IUPAC Name3,3,3-trifluoro-2-[(2-methylfuran-3-yl)sulfanylmethyl]propan-1-amine
SMILESCc1occc1SCC(CN)C(F)(F)F
InChIInChI=1S/C9H12F3NOS/c1-6-8(2-3-14-6)15-5-7(4-13)9(10,11)12/h2-3,7H,4-5,13H2,1H3
InChIKeyRXYGYOBPLPQGGR-UHFFFAOYSA-N
XLogP2.82
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-methylfuran-3-yl)sulfanylmethyl]propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-2-[(2-methylfuran-3-yl)sulfanylmethyl]propan-1-amine (CID 107781137) is 3,3,3-trifluoro-2-[(2-methylfuran-3-yl)sulfanylmethyl]propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-methylfuran-3-yl)sulfanylmethyl]propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-methylfuran-3-yl)sulfanylmethyl]propan-1-amine is Cc1occc1SCC(CN)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-methylfuran-3-yl)sulfanylmethyl]propan-1-amine?
The InChIKey is RXYGYOBPLPQGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NOS/c1-6-8(2-3-14-6)15-5-7(4-13)9(10,11)12/h2-3,7H,4-5,13H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(2-methylfuran-3-yl)sulfanylmethyl]propan-1-amine?
3,3,3-trifluoro-2-[(2-methylfuran-3-yl)sulfanylmethyl]propan-1-amine has a molecular weight of 239.26 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-methylfuran-3-yl)sulfanylmethyl]propan-1-amine is sourced from PubChem (CID 107781137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).