1-[(2S,4S)-4-iodo-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one

C9H11F3INO — CID 155325541

IUPAC1-[(2S,4S)-4-iodo-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](I)C[C@@H]1CC(F)(F)F
InChIInChI=1S/C9H11F3INO/c1-2-8(15)14-5-6(13)3-7(14)4-9(10,11)12/h2,6-7H,1,3-5H2/t6-,7+/m0/s1
InChIKeyJFHBJNSEWFKGQB-NKWVEPMBSA-N
MW333.09 g/mol
LogP2.53
Rot. Bonds2

About 1-[(2S,4S)-4-iodo-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S,4S)-4-iodo-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 155325541) has the molecular formula C9H11F3INO and a molecular weight of 333.09 g/mol. Its IUPAC name is 1-[(2S,4S)-4-iodo-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S,4S)-4-iodo-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID155325541
Molecular FormulaC9H11F3INO
Molecular Weight333.09 g/mol
Exact Mass332.98
IUPAC Name1-[(2S,4S)-4-iodo-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](I)C[C@@H]1CC(F)(F)F
InChIInChI=1S/C9H11F3INO/c1-2-8(15)14-5-6(13)3-7(14)4-9(10,11)12/h2,6-7H,1,3-5H2/t6-,7+/m0/s1
InChIKeyJFHBJNSEWFKGQB-NKWVEPMBSA-N
XLogP2.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.09
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(2S,4S)-4-iodo-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-iodo-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S,4S)-4-iodo-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 155325541) is 1-[(2S,4S)-4-iodo-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S,4S)-4-iodo-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S,4S)-4-iodo-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](I)C[C@@H]1CC(F)(F)F.
What is the InChIKey of 1-[(2S,4S)-4-iodo-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is JFHBJNSEWFKGQB-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H11F3INO/c1-2-8(15)14-5-6(13)3-7(14)4-9(10,11)12/h2,6-7H,1,3-5H2/t6-,7+/m0/s1.
What are the key properties of 1-[(2S,4S)-4-iodo-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2S,4S)-4-iodo-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 333.09 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-iodo-2-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155325541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).