3-methylsulfonyl-N-(2,2,2-trifluoroethoxy)propan-1-amine

C6H12F3NO3S — CID 82721753

IUPAC3-methylsulfonyl-N-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCS(=O)(=O)CCCNOCC(F)(F)F
InChIInChI=1S/C6H12F3NO3S/c1-14(11,12)4-2-3-10-13-5-6(7,8)9/h10H,2-5H2,1H3
InChIKeyMQPFFHDJHUDMBA-UHFFFAOYSA-N
MW235.23 g/mol
LogP0.50
Rot. Bonds6

About 3-methylsulfonyl-N-(2,2,2-trifluoroethoxy)propan-1-amine

3-methylsulfonyl-N-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 82721753) has the molecular formula C6H12F3NO3S and a molecular weight of 235.23 g/mol. Its IUPAC name is 3-methylsulfonyl-N-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound Name3-methylsulfonyl-N-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID82721753
Molecular FormulaC6H12F3NO3S
Molecular Weight235.23 g/mol
Exact Mass235.05
IUPAC Name3-methylsulfonyl-N-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCS(=O)(=O)CCCNOCC(F)(F)F
InChIInChI=1S/C6H12F3NO3S/c1-14(11,12)4-2-3-10-13-5-6(7,8)9/h10H,2-5H2,1H3
InChIKeyMQPFFHDJHUDMBA-UHFFFAOYSA-N
XLogP0.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-Trifluoro-3-(2-methoxyethylsulfonyl)butan-1-amine
CID 64698839
2-[3-(2,2,2-Trifluoroethoxy)propylsulfonyl]ethanamine
CID 81176118
3-[2-(2,2,2-Trifluoroethoxy)ethylsulfonyl]propan-1-amine
CID 81186877
2-[2-(2,2,2-Trifluoroethoxy)ethylsulfonyl]propan-1-amine
CID 81187626
2-[2-(Trifluoromethoxy)ethylsulfonyl]propan-1-amine
CID 81187735
3-[2-(Trifluoromethoxy)ethylsulfonyl]propan-1-amine
CID 81188040
1-[2-(Trifluoromethoxy)ethylsulfonyl]propan-2-amine
CID 81189440
3-[2-(Trifluoromethoxy)ethylsulfonyl]butan-1-amine
CID 81193574
1-[2-(Trifluoromethoxy)ethylsulfonyl]butan-2-amine
CID 81194125
4-[2-(Trifluoromethoxy)ethylsulfonyl]butan-2-amine
CID 81195843
2-Methyl-3-[2-(trifluoromethoxy)ethylsulfonyl]propan-1-amine
CID 81202495
1,1-dioxo-N-(2,2,2-trifluoroethoxy)thiolan-3-amine
CID 82711354

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of 3-methylsulfonyl-N-(2,2,2-trifluoroethoxy)propan-1-amine (CID 82721753) is 3-methylsulfonyl-N-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for 3-methylsulfonyl-N-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for 3-methylsulfonyl-N-(2,2,2-trifluoroethoxy)propan-1-amine is CS(=O)(=O)CCCNOCC(F)(F)F.
What is the InChIKey of 3-methylsulfonyl-N-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is MQPFFHDJHUDMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NO3S/c1-14(11,12)4-2-3-10-13-5-6(7,8)9/h10H,2-5H2,1H3.
What are the key properties of 3-methylsulfonyl-N-(2,2,2-trifluoroethoxy)propan-1-amine?
3-methylsulfonyl-N-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 235.23 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 82721753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).