(2S)-N-(2,2,2-trifluoroethyl)aziridine-2-carboxamide

C5H7F3N2O — CID 97184752

IUPAC(2S)-N-(2,2,2-trifluoroethyl)aziridine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1CN1
InChIInChI=1S/C5H7F3N2O/c6-5(7,8)2-10-4(11)3-1-9-3/h3,9H,1-2H2,(H,10,11)/t3-/m0/s1
InChIKeyVGIRYFKSPHLRSW-VKHMYHEASA-N
MW168.12 g/mol
LogP-0.36
Rot. Bonds2

About (2S)-N-(2,2,2-trifluoroethyl)aziridine-2-carboxamide

(2S)-N-(2,2,2-trifluoroethyl)aziridine-2-carboxamide (PubChem CID 97184752) has the molecular formula C5H7F3N2O and a molecular weight of 168.12 g/mol. Its IUPAC name is (2S)-N-(2,2,2-trifluoroethyl)aziridine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2,2,2-trifluoroethyl)aziridine-2-carboxamide
PubChem CID97184752
Molecular FormulaC5H7F3N2O
Molecular Weight168.12 g/mol
Exact Mass168.05
IUPAC Name(2S)-N-(2,2,2-trifluoroethyl)aziridine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1CN1
InChIInChI=1S/C5H7F3N2O/c6-5(7,8)2-10-4(11)3-1-9-3/h3,9H,1-2H2,(H,10,11)/t3-/m0/s1
InChIKeyVGIRYFKSPHLRSW-VKHMYHEASA-N
XLogP-0.36
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.12
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,2,2-trifluoroethyl)aziridine-2-carboxamide?
The IUPAC name of (2S)-N-(2,2,2-trifluoroethyl)aziridine-2-carboxamide (CID 97184752) is (2S)-N-(2,2,2-trifluoroethyl)aziridine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2,2,2-trifluoroethyl)aziridine-2-carboxamide?
The canonical SMILES for (2S)-N-(2,2,2-trifluoroethyl)aziridine-2-carboxamide is O=C(NCC(F)(F)F)[C@@H]1CN1.
What is the InChIKey of (2S)-N-(2,2,2-trifluoroethyl)aziridine-2-carboxamide?
The InChIKey is VGIRYFKSPHLRSW-VKHMYHEASA-N. The full InChI is InChI=1S/C5H7F3N2O/c6-5(7,8)2-10-4(11)3-1-9-3/h3,9H,1-2H2,(H,10,11)/t3-/m0/s1.
What are the key properties of (2S)-N-(2,2,2-trifluoroethyl)aziridine-2-carboxamide?
(2S)-N-(2,2,2-trifluoroethyl)aziridine-2-carboxamide has a molecular weight of 168.12 g/mol, XLogP of -0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,2,2-trifluoroethyl)aziridine-2-carboxamide is sourced from PubChem (CID 97184752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).