2-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine

C6H12F3NO3S — CID 81187735

IUPAC2-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine
SMILESCC(CN)S(=O)(=O)CCOC(F)(F)F
InChIInChI=1S/C6H12F3NO3S/c1-5(4-10)14(11,12)3-2-13-6(7,8)9/h5H,2-4,10H2,1H3
InChIKeyGYQSNBIMKYITHQ-UHFFFAOYSA-N
MW235.23 g/mol
LogP0.28
Rot. Bonds5

About 2-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine

2-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine (PubChem CID 81187735) has the molecular formula C6H12F3NO3S and a molecular weight of 235.23 g/mol. Its IUPAC name is 2-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine.

Molecular Properties

Compound Name2-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine
PubChem CID81187735
Molecular FormulaC6H12F3NO3S
Molecular Weight235.23 g/mol
Exact Mass235.05
IUPAC Name2-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine
SMILESCC(CN)S(=O)(=O)CCOC(F)(F)F
InChIInChI=1S/C6H12F3NO3S/c1-5(4-10)14(11,12)3-2-13-6(7,8)9/h5H,2-4,10H2,1H3
InChIKeyGYQSNBIMKYITHQ-UHFFFAOYSA-N
XLogP0.28
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine?
The IUPAC name of 2-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine (CID 81187735) is 2-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine.
What is the SMILES notation for 2-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine?
The canonical SMILES for 2-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine is CC(CN)S(=O)(=O)CCOC(F)(F)F.
What is the InChIKey of 2-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine?
The InChIKey is GYQSNBIMKYITHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NO3S/c1-5(4-10)14(11,12)3-2-13-6(7,8)9/h5H,2-4,10H2,1H3.
What are the key properties of 2-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine?
2-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine has a molecular weight of 235.23 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine is sourced from PubChem (CID 81187735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).