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

C8H12F3NO2S — CID 66444400

IUPAC2-[4-(2,2,2-trifluoroethyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1CC(F)(F)F
InChIInChI=1S/C8H12F3NO2S/c9-8(10,11)5-12-1-2-15-4-6(12)3-7(13)14/h6H,1-5H2,(H,13,14)
InChIKeyHMKBZLPWRGQKIC-UHFFFAOYSA-N
MW243.25 g/mol
LogP1.44
Rot. Bonds3

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

2-[4-(2,2,2-trifluoroethyl)thiomorpholin-3-yl]acetic acid (PubChem CID 66444400) has the molecular formula C8H12F3NO2S and a molecular weight of 243.25 g/mol. Its IUPAC name is 2-[4-(2,2,2-trifluoroethyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,2,2-trifluoroethyl)thiomorpholin-3-yl]acetic acid
PubChem CID66444400
Molecular FormulaC8H12F3NO2S
Molecular Weight243.25 g/mol
Exact Mass243.05
IUPAC Name2-[4-(2,2,2-trifluoroethyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1CC(F)(F)F
InChIInChI=1S/C8H12F3NO2S/c9-8(10,11)5-12-1-2-15-4-6(12)3-7(13)14/h6H,1-5H2,(H,13,14)
InChIKeyHMKBZLPWRGQKIC-UHFFFAOYSA-N
XLogP1.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholin-3-yl]acetic acid
CID 66444787
2-[4-(2,2-difluoroethyl)thiomorpholin-3-yl]acetic acid
CID 66445733
2-[4-(2-cyclopropylethyl)thiomorpholin-3-yl]acetic acid
CID 66443767
2-[4-(3-fluoropropyl)thiomorpholin-3-yl]acetic acid
CID 81113762
2-(4-but-3-ynylthiomorpholin-3-yl)acetic acid
CID 66445342
2-[4-(5-hydroxypentyl)thiomorpholin-3-yl]acetic acid
CID 66445509
2-[4-(cyclobutylmethyl)thiomorpholin-3-yl]acetic acid
CID 66443385
2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 103309230
2-(4-but-2-enylthiomorpholin-3-yl)acetic acid
CID 77134262
2-[4-(2-methoxyethyl)thiomorpholin-3-yl]acetic acid
CID 66444150
2-[4-(3,3,3-trifluoropropylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 66443812
2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2,2-trifluoroethyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(2,2,2-trifluoroethyl)thiomorpholin-3-yl]acetic acid (CID 66444400) is 2-[4-(2,2,2-trifluoroethyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,2,2-trifluoroethyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2,2,2-trifluoroethyl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1CC(F)(F)F.
What is the InChIKey of 2-[4-(2,2,2-trifluoroethyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is HMKBZLPWRGQKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2S/c9-8(10,11)5-12-1-2-15-4-6(12)3-7(13)14/h6H,1-5H2,(H,13,14).
What are the key properties of 2-[4-(2,2,2-trifluoroethyl)thiomorpholin-3-yl]acetic acid?
2-[4-(2,2,2-trifluoroethyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 243.25 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2,2-trifluoroethyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66444400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).