N-[(2S)-1-cyclopropyl-3-methyl-1-nitrosobutan-2-yl]-2,2,2-trifluoroacetamide

C10H15F3N2O2 — CID 91005304

IUPACN-[(2S)-1-cyclopropyl-3-methyl-1-nitrosobutan-2-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)[C@H](NC(=O)C(F)(F)F)C(N=O)C1CC1
InChIInChI=1S/C10H15F3N2O2/c1-5(2)7(8(15-17)6-3-4-6)14-9(16)10(11,12)13/h5-8H,3-4H2,1-2H3,(H,14,16)/t7-,8?/m0/s1
InChIKeyKLGIYSIBTWDGOU-JAMMHHFISA-N
MW252.24 g/mol
LogP2.23
Rot. Bonds5

About N-[(2S)-1-cyclopropyl-3-methyl-1-nitrosobutan-2-yl]-2,2,2-trifluoroacetamide

N-[(2S)-1-cyclopropyl-3-methyl-1-nitrosobutan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 91005304) has the molecular formula C10H15F3N2O2 and a molecular weight of 252.24 g/mol. Its IUPAC name is N-[(2S)-1-cyclopropyl-3-methyl-1-nitrosobutan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2S)-1-cyclopropyl-3-methyl-1-nitrosobutan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID91005304
Molecular FormulaC10H15F3N2O2
Molecular Weight252.24 g/mol
Exact Mass252.11
IUPAC NameN-[(2S)-1-cyclopropyl-3-methyl-1-nitrosobutan-2-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)[C@H](NC(=O)C(F)(F)F)C(N=O)C1CC1
InChIInChI=1S/C10H15F3N2O2/c1-5(2)7(8(15-17)6-3-4-6)14-9(16)10(11,12)13/h5-8H,3-4H2,1-2H3,(H,14,16)/t7-,8?/m0/s1
InChIKeyKLGIYSIBTWDGOU-JAMMHHFISA-N
XLogP2.23
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-cyclopropyl-3-methyl-1-nitrosobutan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2S)-1-cyclopropyl-3-methyl-1-nitrosobutan-2-yl]-2,2,2-trifluoroacetamide (CID 91005304) is N-[(2S)-1-cyclopropyl-3-methyl-1-nitrosobutan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2S)-1-cyclopropyl-3-methyl-1-nitrosobutan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2S)-1-cyclopropyl-3-methyl-1-nitrosobutan-2-yl]-2,2,2-trifluoroacetamide is CC(C)[C@H](NC(=O)C(F)(F)F)C(N=O)C1CC1.
What is the InChIKey of N-[(2S)-1-cyclopropyl-3-methyl-1-nitrosobutan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is KLGIYSIBTWDGOU-JAMMHHFISA-N. The full InChI is InChI=1S/C10H15F3N2O2/c1-5(2)7(8(15-17)6-3-4-6)14-9(16)10(11,12)13/h5-8H,3-4H2,1-2H3,(H,14,16)/t7-,8?/m0/s1.
What are the key properties of N-[(2S)-1-cyclopropyl-3-methyl-1-nitrosobutan-2-yl]-2,2,2-trifluoroacetamide?
N-[(2S)-1-cyclopropyl-3-methyl-1-nitrosobutan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 252.24 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-cyclopropyl-3-methyl-1-nitrosobutan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 91005304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).