2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]thiomorpholin-3-yl]acetic acid

C10H11F6NO3S — CID 103309230

IUPAC2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H11F6NO3S/c11-9(12,13)7(10(14,15)16)8(20)17-1-2-21-4-5(17)3-6(18)19/h5,7H,1-4H2,(H,18,19)
InChIKeyBCCXEBQZDRRBBK-UHFFFAOYSA-N
MW339.26 g/mol
LogP2.15
Rot. Bonds3

About 2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]thiomorpholin-3-yl]acetic acid

2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 103309230) has the molecular formula C10H11F6NO3S and a molecular weight of 339.26 g/mol. Its IUPAC name is 2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]thiomorpholin-3-yl]acetic acid
PubChem CID103309230
Molecular FormulaC10H11F6NO3S
Molecular Weight339.26 g/mol
Exact Mass339.04
IUPAC Name2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H11F6NO3S/c11-9(12,13)7(10(14,15)16)8(20)17-1-2-21-4-5(17)3-6(18)19/h5,7H,1-4H2,(H,18,19)
InChIKeyBCCXEBQZDRRBBK-UHFFFAOYSA-N
XLogP2.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(carbamoylamino)propanoyl]thiomorpholin-3-yl]acetic acid
CID 66444849
2-[4-[2-(aminomethyl)butanoyl]thiomorpholin-3-yl]acetic acid
CID 66443395
2-[4-(3,3,3-trifluoropropylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 66443812
2-[4-(2,2-difluoroethyl)thiomorpholin-3-yl]acetic acid
CID 66445733
2-[4-(2,2,2-trifluoroethyl)thiomorpholin-3-yl]acetic acid
CID 66444400
2-[4-[(2R)-2-amino-2-phenylacetyl]thiomorpholin-3-yl]acetic acid
CID 66444371
2-[4-(azepane-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445684
2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid
CID 66444292
2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
CID 66443082
2-[4-(3,4-dimethylpentanoyl)thiomorpholin-3-yl]acetic acid
CID 119210437
2-[4-(2-amino-2-thiophen-2-ylacetyl)thiomorpholin-3-yl]acetic acid
CID 115287462
2-[4-[ethyl(methyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444524

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]thiomorpholin-3-yl]acetic acid (CID 103309230) is 2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is BCCXEBQZDRRBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F6NO3S/c11-9(12,13)7(10(14,15)16)8(20)17-1-2-21-4-5(17)3-6(18)19/h5,7H,1-4H2,(H,18,19).
What are the key properties of 2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 339.26 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 103309230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).