1-[3-(trifluoromethylsulfonyl)phenyl]ethanamine

C9H10F3NO2S — CID 59506123

IUPAC1-[3-(trifluoromethylsulfonyl)phenyl]ethanamine
SMILESCC(N)c1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C9H10F3NO2S/c1-6(13)7-3-2-4-8(5-7)16(14,15)9(10,11)12/h2-6H,13H2,1H3
InChIKeyXMXLRIGZCMVDGP-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.00
Rot. Bonds2

About 1-[3-(trifluoromethylsulfonyl)phenyl]ethanamine

1-[3-(trifluoromethylsulfonyl)phenyl]ethanamine (PubChem CID 59506123) has the molecular formula C9H10F3NO2S and a molecular weight of 253.25 g/mol. Its IUPAC name is 1-[3-(trifluoromethylsulfonyl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-(trifluoromethylsulfonyl)phenyl]ethanamine
PubChem CID59506123
Molecular FormulaC9H10F3NO2S
Molecular Weight253.25 g/mol
Exact Mass253.04
IUPAC Name1-[3-(trifluoromethylsulfonyl)phenyl]ethanamine
SMILESCC(N)c1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C9H10F3NO2S/c1-6(13)7-3-2-4-8(5-7)16(14,15)9(10,11)12/h2-6H,13H2,1H3
InChIKeyXMXLRIGZCMVDGP-UHFFFAOYSA-N
XLogP2.00
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethylsulfonyl)phenyl]ethanamine?
The IUPAC name of 1-[3-(trifluoromethylsulfonyl)phenyl]ethanamine (CID 59506123) is 1-[3-(trifluoromethylsulfonyl)phenyl]ethanamine.
What is the SMILES notation for 1-[3-(trifluoromethylsulfonyl)phenyl]ethanamine?
The canonical SMILES for 1-[3-(trifluoromethylsulfonyl)phenyl]ethanamine is CC(N)c1cccc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 1-[3-(trifluoromethylsulfonyl)phenyl]ethanamine?
The InChIKey is XMXLRIGZCMVDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S/c1-6(13)7-3-2-4-8(5-7)16(14,15)9(10,11)12/h2-6H,13H2,1H3.
What are the key properties of 1-[3-(trifluoromethylsulfonyl)phenyl]ethanamine?
1-[3-(trifluoromethylsulfonyl)phenyl]ethanamine has a molecular weight of 253.25 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethylsulfonyl)phenyl]ethanamine is sourced from PubChem (CID 59506123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).