N-[2-[(2R)-2-aminopropyl]sulfanylethyl]-2,2,2-trifluoroacetamide

C7H13F3N2OS — CID 54007626

IUPACN-[2-[(2R)-2-aminopropyl]sulfanylethyl]-2,2,2-trifluoroacetamide
SMILESC[C@@H](N)CSCCNC(=O)C(F)(F)F
InChIInChI=1S/C7H13F3N2OS/c1-5(11)4-14-3-2-12-6(13)7(8,9)10/h5H,2-4,11H2,1H3,(H,12,13)/t5-/m1/s1
InChIKeyKQABIKVNJMQJHV-RXMQYKEDSA-N
MW230.25 g/mol
LogP0.75
Rot. Bonds5

About N-[2-[(2R)-2-aminopropyl]sulfanylethyl]-2,2,2-trifluoroacetamide

N-[2-[(2R)-2-aminopropyl]sulfanylethyl]-2,2,2-trifluoroacetamide (PubChem CID 54007626) has the molecular formula C7H13F3N2OS and a molecular weight of 230.25 g/mol. Its IUPAC name is N-[2-[(2R)-2-aminopropyl]sulfanylethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[(2R)-2-aminopropyl]sulfanylethyl]-2,2,2-trifluoroacetamide
PubChem CID54007626
Molecular FormulaC7H13F3N2OS
Molecular Weight230.25 g/mol
Exact Mass230.07
IUPAC NameN-[2-[(2R)-2-aminopropyl]sulfanylethyl]-2,2,2-trifluoroacetamide
SMILESC[C@@H](N)CSCCNC(=O)C(F)(F)F
InChIInChI=1S/C7H13F3N2OS/c1-5(11)4-14-3-2-12-6(13)7(8,9)10/h5H,2-4,11H2,1H3,(H,12,13)/t5-/m1/s1
InChIKeyKQABIKVNJMQJHV-RXMQYKEDSA-N
XLogP0.75
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 50.75
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 N-[2-[(2R)-2-aminopropyl]sulfanylethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[(2R)-2-aminopropyl]sulfanylethyl]-2,2,2-trifluoroacetamide (CID 54007626) is N-[2-[(2R)-2-aminopropyl]sulfanylethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[(2R)-2-aminopropyl]sulfanylethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[(2R)-2-aminopropyl]sulfanylethyl]-2,2,2-trifluoroacetamide is C[C@@H](N)CSCCNC(=O)C(F)(F)F.
What is the InChIKey of N-[2-[(2R)-2-aminopropyl]sulfanylethyl]-2,2,2-trifluoroacetamide?
The InChIKey is KQABIKVNJMQJHV-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H13F3N2OS/c1-5(11)4-14-3-2-12-6(13)7(8,9)10/h5H,2-4,11H2,1H3,(H,12,13)/t5-/m1/s1.
What are the key properties of N-[2-[(2R)-2-aminopropyl]sulfanylethyl]-2,2,2-trifluoroacetamide?
N-[2-[(2R)-2-aminopropyl]sulfanylethyl]-2,2,2-trifluoroacetamide has a molecular weight of 230.25 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-2-aminopropyl]sulfanylethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 54007626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).