2-[2-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid

C11H16F3NO3S — CID 112682892

IUPAC2-[2-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCC(C1CC1)N(CC(F)(F)F)C(=O)CSCC(=O)O
InChIInChI=1S/C11H16F3NO3S/c1-7(8-2-3-8)15(6-11(12,13)14)9(16)4-19-5-10(17)18/h7-8H,2-6H2,1H3,(H,17,18)
InChIKeyKBVROMBJAMSGNT-UHFFFAOYSA-N
MW299.31 g/mol
LogP1.99
Rot. Bonds7

About 2-[2-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 112682892) has the molecular formula C11H16F3NO3S and a molecular weight of 299.31 g/mol. Its IUPAC name is 2-[2-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID112682892
Molecular FormulaC11H16F3NO3S
Molecular Weight299.31 g/mol
Exact Mass299.08
IUPAC Name2-[2-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCC(C1CC1)N(CC(F)(F)F)C(=O)CSCC(=O)O
InChIInChI=1S/C11H16F3NO3S/c1-7(8-2-3-8)15(6-11(12,13)14)9(16)4-19-5-10(17)18/h7-8H,2-6H2,1H3,(H,17,18)
InChIKeyKBVROMBJAMSGNT-UHFFFAOYSA-N
XLogP1.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)propanamide
CID 60948883
N-(1-cyclopropylethyl)-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 60717510
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9269363
N-(1-cyclopropylethyl)-3-(ethylamino)-N-(2,2,2-trifluoroethyl)propanamide
CID 55121139
2-(2-aminoethoxy)-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 79473073
3-chloro-N-(1-cyclopropylethyl)-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 55110482
6-amino-N-(1-cyclopropylethyl)-4,4-dimethyl-N-(2,2,2-trifluoroethyl)hexanamide
CID 65290581
2-amino-N-(1-cyclopropylethyl)-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide
CID 79809276
2-amino-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 55036006
3-chloro-N-(1-cyclopropylethyl)-2,2-dimethyl-N-(2,2,2-trifluoroethyl)propanamide
CID 63678864
N-[(1R)-1-cyclopropylethyl]-2-[4-(methylamino)quinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 31938450
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-cyclopropylethyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 7863468

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid (CID 112682892) is 2-[2-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid is CC(C1CC1)N(CC(F)(F)F)C(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is KBVROMBJAMSGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO3S/c1-7(8-2-3-8)15(6-11(12,13)14)9(16)4-19-5-10(17)18/h7-8H,2-6H2,1H3,(H,17,18).
What are the key properties of 2-[2-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 299.31 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-cyclopropylethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 112682892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).