2-[2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid

C10H16F3NO3S — CID 113225044

IUPAC2-[2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCC(C)CN(CC(F)(F)F)C(=O)CSCC(=O)O
InChIInChI=1S/C10H16F3NO3S/c1-7(2)3-14(6-10(11,12)13)8(15)4-18-5-9(16)17/h7H,3-6H2,1-2H3,(H,16,17)
InChIKeyDUEZSTHLEAZJIB-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.85
Rot. Bonds7

About 2-[2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 113225044) has the molecular formula C10H16F3NO3S and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-[2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID113225044
Molecular FormulaC10H16F3NO3S
Molecular Weight287.30 g/mol
Exact Mass287.08
IUPAC Name2-[2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCC(C)CN(CC(F)(F)F)C(=O)CSCC(=O)O
InChIInChI=1S/C10H16F3NO3S/c1-7(2)3-14(6-10(11,12)13)8(15)4-18-5-9(16)17/h7H,3-6H2,1-2H3,(H,16,17)
InChIKeyDUEZSTHLEAZJIB-UHFFFAOYSA-N
XLogP1.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butylsulfanyl-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 78877747
2-[(2-Tert-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258049
2-[(2-Butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258378
2-[(2-Propan-2-ylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258460
2-[2-Oxo-2-[propyl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid
CID 104569539
2-[2-[3-Ethoxypropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569548
2-[2-Oxo-2-[pentan-3-yl(2,2,2-trifluoroethyl)amino]ethyl]sulfanylacetic acid
CID 104569556
2-[2-[Ethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569773
2-[2-[Cyclopropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569774
2-[2-[Methyl(3,3,3-trifluoropropyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104570063
2-[2-[2,2-Difluoroethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104588526
N-(2-hydroxy-2-methylpropyl)-N-methyl-2-(2,2,2-trifluoroethylsulfanyl)acetamide
CID 109886763

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid (CID 113225044) is 2-[2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid is CC(C)CN(CC(F)(F)F)C(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is DUEZSTHLEAZJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3S/c1-7(2)3-14(6-10(11,12)13)8(15)4-18-5-9(16)17/h7H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 287.30 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 113225044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).