2,2,2-trifluoroethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-4-methylpentanoate

C13H14Cl2F3NO3S — CID 15753629

IUPAC2,2,2-trifluoroethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)c1cc(Cl)c(Cl)s1)C(=O)OCC(F)(F)F
InChIInChI=1S/C13H14Cl2F3NO3S/c1-6(2)3-8(12(21)22-5-13(16,17)18)19-11(20)9-4-7(14)10(15)23-9/h4,6,8H,3,5H2,1-2H3,(H,19,20)/t8-/m0/s1
InChIKeyYSQLIVVFDNEPCK-QMMMGPOBSA-N
MW392.23 g/mol
LogP4.30
Rot. Bonds6

About 2,2,2-trifluoroethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-4-methylpentanoate

2,2,2-trifluoroethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-4-methylpentanoate (PubChem CID 15753629) has the molecular formula C13H14Cl2F3NO3S and a molecular weight of 392.23 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-4-methylpentanoate
PubChem CID15753629
Molecular FormulaC13H14Cl2F3NO3S
Molecular Weight392.23 g/mol
Exact Mass391.00
IUPAC Name2,2,2-trifluoroethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)c1cc(Cl)c(Cl)s1)C(=O)OCC(F)(F)F
InChIInChI=1S/C13H14Cl2F3NO3S/c1-6(2)3-8(12(21)22-5-13(16,17)18)19-11(20)9-4-7(14)10(15)23-9/h4,6,8H,3,5H2,1-2H3,(H,19,20)/t8-/m0/s1
InChIKeyYSQLIVVFDNEPCK-QMMMGPOBSA-N
XLogP4.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.23
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-4-methylpentanoate?
The IUPAC name of 2,2,2-trifluoroethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-4-methylpentanoate (CID 15753629) is 2,2,2-trifluoroethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-4-methylpentanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-4-methylpentanoate?
The canonical SMILES for 2,2,2-trifluoroethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)c1cc(Cl)c(Cl)s1)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-4-methylpentanoate?
The InChIKey is YSQLIVVFDNEPCK-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14Cl2F3NO3S/c1-6(2)3-8(12(21)22-5-13(16,17)18)19-11(20)9-4-7(14)10(15)23-9/h4,6,8H,3,5H2,1-2H3,(H,19,20)/t8-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-4-methylpentanoate?
2,2,2-trifluoroethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-4-methylpentanoate has a molecular weight of 392.23 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]-4-methylpentanoate is sourced from PubChem (CID 15753629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).