3,3,3-trifluoro-2-[(4-methylsulfonylphenyl)sulfinylmethyl]propan-1-amine

C11H14F3NO3S2 — CID 103372592

IUPAC3,3,3-trifluoro-2-[(4-methylsulfonylphenyl)sulfinylmethyl]propan-1-amine
SMILESCS(=O)(=O)c1ccc(S(=O)CC(CN)C(F)(F)F)cc1
InChIInChI=1S/C11H14F3NO3S2/c1-20(17,18)10-4-2-9(3-5-10)19(16)7-8(6-15)11(12,13)14/h2-5,8H,6-7,15H2,1H3
InChIKeyFLVGILMYTFFZRT-UHFFFAOYSA-N
MW329.37 g/mol
LogP1.33
Rot. Bonds5

About 3,3,3-trifluoro-2-[(4-methylsulfonylphenyl)sulfinylmethyl]propan-1-amine

3,3,3-trifluoro-2-[(4-methylsulfonylphenyl)sulfinylmethyl]propan-1-amine (PubChem CID 103372592) has the molecular formula C11H14F3NO3S2 and a molecular weight of 329.37 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-methylsulfonylphenyl)sulfinylmethyl]propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-methylsulfonylphenyl)sulfinylmethyl]propan-1-amine
PubChem CID103372592
Molecular FormulaC11H14F3NO3S2
Molecular Weight329.37 g/mol
Exact Mass329.04
IUPAC Name3,3,3-trifluoro-2-[(4-methylsulfonylphenyl)sulfinylmethyl]propan-1-amine
SMILESCS(=O)(=O)c1ccc(S(=O)CC(CN)C(F)(F)F)cc1
InChIInChI=1S/C11H14F3NO3S2/c1-20(17,18)10-4-2-9(3-5-10)19(16)7-8(6-15)11(12,13)14/h2-5,8H,6-7,15H2,1H3
InChIKeyFLVGILMYTFFZRT-UHFFFAOYSA-N
XLogP1.33
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-methylsulfonylphenyl)sulfinylmethyl]propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-2-[(4-methylsulfonylphenyl)sulfinylmethyl]propan-1-amine (CID 103372592) is 3,3,3-trifluoro-2-[(4-methylsulfonylphenyl)sulfinylmethyl]propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-methylsulfonylphenyl)sulfinylmethyl]propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-methylsulfonylphenyl)sulfinylmethyl]propan-1-amine is CS(=O)(=O)c1ccc(S(=O)CC(CN)C(F)(F)F)cc1.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-methylsulfonylphenyl)sulfinylmethyl]propan-1-amine?
The InChIKey is FLVGILMYTFFZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3S2/c1-20(17,18)10-4-2-9(3-5-10)19(16)7-8(6-15)11(12,13)14/h2-5,8H,6-7,15H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(4-methylsulfonylphenyl)sulfinylmethyl]propan-1-amine?
3,3,3-trifluoro-2-[(4-methylsulfonylphenyl)sulfinylmethyl]propan-1-amine has a molecular weight of 329.37 g/mol, XLogP of 1.33, 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-2-[(4-methylsulfonylphenyl)sulfinylmethyl]propan-1-amine is sourced from PubChem (CID 103372592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).