N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide

C9H13F3N2O — CID 167779702

IUPACN-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C9H13F3N2O/c1-2-8(15)13-7-3-4-14(5-7)6-9(10,11)12/h2,7H,1,3-6H2,(H,13,15)/t7-/m1/s1
InChIKeyBFXIBZAKMSNWEL-SSDOTTSWSA-N
MW222.21 g/mol
LogP0.93
Rot. Bonds3

About N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide

N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide (PubChem CID 167779702) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide
PubChem CID167779702
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC NameN-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C9H13F3N2O/c1-2-8(15)13-7-3-4-14(5-7)6-9(10,11)12/h2,7H,1,3-6H2,(H,13,15)/t7-/m1/s1
InChIKeyBFXIBZAKMSNWEL-SSDOTTSWSA-N
XLogP0.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide (CID 167779702) is N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@@H]1CCN(CC(F)(F)F)C1.
What is the InChIKey of N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide?
The InChIKey is BFXIBZAKMSNWEL-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-2-8(15)13-7-3-4-14(5-7)6-9(10,11)12/h2,7H,1,3-6H2,(H,13,15)/t7-/m1/s1.
What are the key properties of N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide?
N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 222.21 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 167779702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).