2-[4-[3-(trifluoromethyl)-2-pyridinyl]thiomorpholin-3-yl]acetic acid

C12H13F3N2O2S — CID 66445871

IUPAC2-[4-[3-(trifluoromethyl)-2-pyridinyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1c1ncccc1C(F)(F)F
InChIInChI=1S/C12H13F3N2O2S/c13-12(14,15)9-2-1-3-16-11(9)17-4-5-20-7-8(17)6-10(18)19/h1-3,8H,4-7H2,(H,18,19)
InChIKeyXLFCJDVRWOXCJV-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.50
Rot. Bonds3

About 2-[4-[3-(trifluoromethyl)-2-pyridinyl]thiomorpholin-3-yl]acetic acid

2-[4-[3-(trifluoromethyl)-2-pyridinyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66445871) has the molecular formula C12H13F3N2O2S and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)-2-pyridinyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)-2-pyridinyl]thiomorpholin-3-yl]acetic acid
PubChem CID66445871
Molecular FormulaC12H13F3N2O2S
Molecular Weight306.31 g/mol
Exact Mass306.06
IUPAC Name2-[4-[3-(trifluoromethyl)-2-pyridinyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1c1ncccc1C(F)(F)F
InChIInChI=1S/C12H13F3N2O2S/c13-12(14,15)9-2-1-3-16-11(9)17-4-5-20-7-8(17)6-10(18)19/h1-3,8H,4-7H2,(H,18,19)
InChIKeyXLFCJDVRWOXCJV-UHFFFAOYSA-N
XLogP2.50
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[6-(trifluoromethyl)-2-pyridinyl]thiomorpholin-3-yl]acetic acid
CID 66445493
2-[4-(3-methylpyrazin-2-yl)thiomorpholin-3-yl]acetic acid
CID 83063382
2-[4-(1-methylimidazo[4,5-c]pyridin-4-yl)thiomorpholin-3-yl]acetic acid
CID 103385120
2-[4-(3-methylquinoxalin-2-yl)thiomorpholin-3-yl]acetic acid
CID 66445102
(2S)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 28873916
4-oxo-4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butanoic acid
CID 2741588
2-[4-(4-methoxypyrimidin-2-yl)thiomorpholin-3-yl]acetic acid
CID 66442944
2-[4-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]thiomorpholin-3-yl]acetic acid
CID 66443532
2-(4-benzylthiomorpholin-3-yl)acetic acid
CID 66442992
4-hydroxy-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 16794593
(3R)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 94918055
2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiomorpholin-3-yl]acetic acid
CID 66421974

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)-2-pyridinyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[3-(trifluoromethyl)-2-pyridinyl]thiomorpholin-3-yl]acetic acid (CID 66445871) is 2-[4-[3-(trifluoromethyl)-2-pyridinyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)-2-pyridinyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)-2-pyridinyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1c1ncccc1C(F)(F)F.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)-2-pyridinyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is XLFCJDVRWOXCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2S/c13-12(14,15)9-2-1-3-16-11(9)17-4-5-20-7-8(17)6-10(18)19/h1-3,8H,4-7H2,(H,18,19).
What are the key properties of 2-[4-[3-(trifluoromethyl)-2-pyridinyl]thiomorpholin-3-yl]acetic acid?
2-[4-[3-(trifluoromethyl)-2-pyridinyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 306.31 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)-2-pyridinyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66445871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).