1-(thiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine

C13H16F3NOS — CID 105136631

IUPAC1-(thiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine
SMILESNC(Cc1ccc(OC(F)(F)F)cc1)C1CCSC1
InChIInChI=1S/C13H16F3NOS/c14-13(15,16)18-11-3-1-9(2-4-11)7-12(17)10-5-6-19-8-10/h1-4,10,12H,5-8,17H2
InChIKeyOEMFDHLIXJRBOX-UHFFFAOYSA-N
MW291.34 g/mol
LogP3.21
Rot. Bonds4

About 1-(thiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine

1-(thiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine (PubChem CID 105136631) has the molecular formula C13H16F3NOS and a molecular weight of 291.34 g/mol. Its IUPAC name is 1-(thiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name1-(thiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine
PubChem CID105136631
Molecular FormulaC13H16F3NOS
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC Name1-(thiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine
SMILESNC(Cc1ccc(OC(F)(F)F)cc1)C1CCSC1
InChIInChI=1S/C13H16F3NOS/c14-13(15,16)18-11-3-1-9(2-4-11)7-12(17)10-5-6-19-8-10/h1-4,10,12H,5-8,17H2
InChIKeyOEMFDHLIXJRBOX-UHFFFAOYSA-N
XLogP3.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-dithian-2-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine
CID 79973094
2-(4-iodophenyl)-1-(thiolan-3-yl)ethanamine
CID 105151993
1-(2,2,3,3-tetramethylcyclopropyl)-2-[4-(trifluoromethoxy)phenyl]ethanamine
CID 115843444
2-amino-3-[4-(trifluoromethoxy)phenyl]propan-1-ol
CID 64573058
4-amino-4-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 116608648
1-(4-methylthiomorpholin-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanol
CID 103595709
1-cyclopropyl-1-methoxy-3-[4-(trifluoromethoxy)phenyl]propan-2-ol
CID 116712645
1-phenyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
CID 62608696
1-cyclopentyl-3-[4-(trifluoromethoxy)phenyl]propan-2-ol
CID 115787261
chloro (2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 142758189
(4-methylcyclohexyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 104988082
1-propan-2-yloxy-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
CID 105136604

Frequently Asked Questions

What is the IUPAC name of 1-(thiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine?
The IUPAC name of 1-(thiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine (CID 105136631) is 1-(thiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine.
What is the SMILES notation for 1-(thiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine?
The canonical SMILES for 1-(thiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine is NC(Cc1ccc(OC(F)(F)F)cc1)C1CCSC1.
What is the InChIKey of 1-(thiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine?
The InChIKey is OEMFDHLIXJRBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NOS/c14-13(15,16)18-11-3-1-9(2-4-11)7-12(17)10-5-6-19-8-10/h1-4,10,12H,5-8,17H2.
What are the key properties of 1-(thiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine?
1-(thiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine has a molecular weight of 291.34 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine is sourced from PubChem (CID 105136631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).