2-(1,1-dioxothiolan-3-yl)-1-[3-(trifluoromethoxy)phenyl]ethanamine

C13H16F3NO3S — CID 105145834

IUPAC2-(1,1-dioxothiolan-3-yl)-1-[3-(trifluoromethoxy)phenyl]ethanamine
SMILESNC(CC1CCS(=O)(=O)C1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H16F3NO3S/c14-13(15,16)20-11-3-1-2-10(7-11)12(17)6-9-4-5-21(18,19)8-9/h1-3,7,9,12H,4-6,8,17H2
InChIKeyZSHRRKATIHQFPM-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.41
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)-1-[3-(trifluoromethoxy)phenyl]ethanamine

2-(1,1-dioxothiolan-3-yl)-1-[3-(trifluoromethoxy)phenyl]ethanamine (PubChem CID 105145834) has the molecular formula C13H16F3NO3S and a molecular weight of 323.34 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-[3-(trifluoromethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-[3-(trifluoromethoxy)phenyl]ethanamine
PubChem CID105145834
Molecular FormulaC13H16F3NO3S
Molecular Weight323.34 g/mol
Exact Mass323.08
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-[3-(trifluoromethoxy)phenyl]ethanamine
SMILESNC(CC1CCS(=O)(=O)C1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H16F3NO3S/c14-13(15,16)20-11-3-1-2-10(7-11)12(17)6-9-4-5-21(18,19)8-9/h1-3,7,9,12H,4-6,8,17H2
InChIKeyZSHRRKATIHQFPM-UHFFFAOYSA-N
XLogP2.41
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[bromo-[3-(trifluoromethoxy)phenyl]methyl]thiolane 1,1-dioxide
CID 107105095
[2-cyclopentyl-1-[3-(trifluoromethoxy)phenyl]ethyl]hydrazine
CID 105305199
(1R)-1-[3-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride
CID 171210172
2-cyclopentylsulfanyl-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 65138818
3-amino-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 53441902
3-amino-3-[3-(trifluoromethoxy)phenyl]propanamide
CID 103694228
(R)-cyclopropyl-[3-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171210195
2-(1,1-dioxothiolan-3-yl)-1-quinolin-6-ylethanamine
CID 105172342
2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine
CID 102758164
(1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine
CID 94895047
4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 105145885
2-(cyclopropylmethylamino)-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 107104719

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-[3-(trifluoromethoxy)phenyl]ethanamine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-[3-(trifluoromethoxy)phenyl]ethanamine (CID 105145834) is 2-(1,1-dioxothiolan-3-yl)-1-[3-(trifluoromethoxy)phenyl]ethanamine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-[3-(trifluoromethoxy)phenyl]ethanamine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-[3-(trifluoromethoxy)phenyl]ethanamine is NC(CC1CCS(=O)(=O)C1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-[3-(trifluoromethoxy)phenyl]ethanamine?
The InChIKey is ZSHRRKATIHQFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3S/c14-13(15,16)20-11-3-1-2-10(7-11)12(17)6-9-4-5-21(18,19)8-9/h1-3,7,9,12H,4-6,8,17H2.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-[3-(trifluoromethoxy)phenyl]ethanamine?
2-(1,1-dioxothiolan-3-yl)-1-[3-(trifluoromethoxy)phenyl]ethanamine has a molecular weight of 323.34 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-1-[3-(trifluoromethoxy)phenyl]ethanamine is sourced from PubChem (CID 105145834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).