2-[4-(5,5,5-trifluoropentylcarbamoyl)thiomorpholin-3-yl]acetic acid

C12H19F3N2O3S — CID 115521379

IUPAC2-[4-(5,5,5-trifluoropentylcarbamoyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)NCCCCC(F)(F)F
InChIInChI=1S/C12H19F3N2O3S/c13-12(14,15)3-1-2-4-16-11(20)17-5-6-21-8-9(17)7-10(18)19/h9H,1-8H2,(H,16,20)(H,18,19)
InChIKeyZIZFYDVPUVEQHN-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.32
Rot. Bonds6

About 2-[4-(5,5,5-trifluoropentylcarbamoyl)thiomorpholin-3-yl]acetic acid

2-[4-(5,5,5-trifluoropentylcarbamoyl)thiomorpholin-3-yl]acetic acid (PubChem CID 115521379) has the molecular formula C12H19F3N2O3S and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-[4-(5,5,5-trifluoropentylcarbamoyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5,5,5-trifluoropentylcarbamoyl)thiomorpholin-3-yl]acetic acid
PubChem CID115521379
Molecular FormulaC12H19F3N2O3S
Molecular Weight328.36 g/mol
Exact Mass328.11
IUPAC Name2-[4-(5,5,5-trifluoropentylcarbamoyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)NCCCCC(F)(F)F
InChIInChI=1S/C12H19F3N2O3S/c13-12(14,15)3-1-2-4-16-11(20)17-5-6-21-8-9(17)7-10(18)19/h9H,1-8H2,(H,16,20)(H,18,19)
InChIKeyZIZFYDVPUVEQHN-UHFFFAOYSA-N
XLogP2.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(5,5,5-trifluoropentylcarbamoyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(5,5,5-trifluoropentylcarbamoyl)thiomorpholin-3-yl]acetic acid (CID 115521379) is 2-[4-(5,5,5-trifluoropentylcarbamoyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(5,5,5-trifluoropentylcarbamoyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(5,5,5-trifluoropentylcarbamoyl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)NCCCCC(F)(F)F.
What is the InChIKey of 2-[4-(5,5,5-trifluoropentylcarbamoyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is ZIZFYDVPUVEQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3S/c13-12(14,15)3-1-2-4-16-11(20)17-5-6-21-8-9(17)7-10(18)19/h9H,1-8H2,(H,16,20)(H,18,19).
What are the key properties of 2-[4-(5,5,5-trifluoropentylcarbamoyl)thiomorpholin-3-yl]acetic acid?
2-[4-(5,5,5-trifluoropentylcarbamoyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 328.36 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,5,5-trifluoropentylcarbamoyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 115521379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).