2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholin-3-yl]acetic acid

C10H16F3NO3S — CID 66444787

IUPAC2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1CCOCC(F)(F)F
InChIInChI=1S/C10H16F3NO3S/c11-10(12,13)7-17-3-1-14-2-4-18-6-8(14)5-9(15)16/h8H,1-7H2,(H,15,16)
InChIKeyRBTYJFSTMJPYJA-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.46
Rot. Bonds6

About 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholin-3-yl]acetic acid

2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66444787) has the molecular formula C10H16F3NO3S and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholin-3-yl]acetic acid
PubChem CID66444787
Molecular FormulaC10H16F3NO3S
Molecular Weight287.30 g/mol
Exact Mass287.08
IUPAC Name2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1CCOCC(F)(F)F
InChIInChI=1S/C10H16F3NO3S/c11-10(12,13)7-17-3-1-14-2-4-18-6-8(14)5-9(15)16/h8H,1-7H2,(H,15,16)
InChIKeyRBTYJFSTMJPYJA-UHFFFAOYSA-N
XLogP1.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholin-3-yl]acetic acid (CID 66444787) is 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1CCOCC(F)(F)F.
What is the InChIKey of 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is RBTYJFSTMJPYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3S/c11-10(12,13)7-17-3-1-14-2-4-18-6-8(14)5-9(15)16/h8H,1-7H2,(H,15,16).
What are the key properties of 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholin-3-yl]acetic acid?
2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 287.30 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66444787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).