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

C9H13F3N2O — CID 167939461

IUPACN-[(3S)-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-/m0/s1
InChIKeyBFXIBZAKMSNWEL-ZETCQYMHSA-N
MW222.21 g/mol
LogP0.93
Rot. Bonds3

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

N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide (PubChem CID 167939461) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide
PubChem CID167939461
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC NameN-[(3S)-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-/m0/s1
InChIKeyBFXIBZAKMSNWEL-ZETCQYMHSA-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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Related Compounds

1-(3-Aminopyrrolidin-1-yl)prop-2-en-1-one, trifluoroacetic acid
CID 177798548
(R)-1-(3-Aminopyrrolidin-1-yl)prop-2-en-1-one
CID 94339940
N-(1-tert-butyl-4-fluoropyrrolidin-3-yl)prop-2-enamide
CID 146367147
1-(4-Amino-3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one;2,2,2-trifluoroacetic acid
CID 146504205
1-(4-Amino-3,3-difluoropyrrolidin-1-yl)prop-2-en-1-one
CID 146504206
(4,4-Difluoro-1-prop-2-enoylpyrrolidin-3-yl)carbamic acid
CID 146504224
1-[3-(Difluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 148667503
N-(4-fluoro-1-methylpyrrolidin-3-yl)prop-2-enamide
CID 155030598
(E)-N-butan-2-yl-4-(3,3-difluoropyrrolidin-1-yl)but-2-enamide;molecular hydrogen
CID 162375538
(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide
CID 162376097
2-fluoro-N-[[(2R)-1-methylpyrrolidin-2-yl]methyl]prop-2-enamide
CID 163479653
2-fluoro-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]prop-2-enamide
CID 163479654

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide (CID 167939461) is N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3S)-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-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide?
The InChIKey is BFXIBZAKMSNWEL-ZETCQYMHSA-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-/m0/s1.
What are the key properties of N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide?
N-[(3S)-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-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 167939461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).