N-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]pyrrolidine-2-carboxamide

C12H17FN2O — CID 143541698

IUPACN-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]pyrrolidine-2-carboxamide
SMILESC=C/C(F)=C\C=C(/C)NC(=O)C1CCCN1
InChIInChI=1S/C12H17FN2O/c1-3-10(13)7-6-9(2)15-12(16)11-5-4-8-14-11/h3,6-7,11,14H,1,4-5,8H2,2H3,(H,15,16)/b9-6+,10-7+
InChIKeyMIBZBMMFWMQQJJ-KZZDLZNXSA-N
MW224.28 g/mol
LogP1.80
Rot. Bonds4

About N-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]pyrrolidine-2-carboxamide

N-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]pyrrolidine-2-carboxamide (PubChem CID 143541698) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is N-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]pyrrolidine-2-carboxamide
PubChem CID143541698
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC NameN-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]pyrrolidine-2-carboxamide
SMILESC=C/C(F)=C\C=C(/C)NC(=O)C1CCCN1
InChIInChI=1S/C12H17FN2O/c1-3-10(13)7-6-9(2)15-12(16)11-5-4-8-14-11/h3,6-7,11,14H,1,4-5,8H2,2H3,(H,15,16)/b9-6+,10-7+
InChIKeyMIBZBMMFWMQQJJ-KZZDLZNXSA-N
XLogP1.80
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S)-4-fluoro-N-pent-4-en-2-ylpyrrolidine-2-carboxamide
CID 120469628
(2R,4S)-4-fluoro-N,N-bis(prop-2-enyl)pyrrolidine-2-carboxamide
CID 120607745
(2R,4S)-4-fluoro-N-methyl-N-prop-2-enylpyrrolidine-2-carboxamide
CID 132344422
1-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-5-methylpyrrolidin-2-one
CID 142246753
1-methyl-N-prop-1-en-2-ylpyrrolidine-2-carboxamide
CID 91306005
N-[(E)-but-2-enyl]pyrrolidine-2-carboxamide;ethane
CID 142056483
1-prop-1-enyl-N-propylpyrrolidine-2-carboxamide
CID 142059584
N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidine-2-carboxamide
CID 144115612
N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]pyrrolidine-2-carboxamide
CID 145255066
N-[2-(dimethylamino)ethyl]-1-prop-1-en-2-ylpyrrolidine-2-carboxamide;ethane
CID 145658619
1-ethyl-N-[(2E,4Z)-hexa-2,4-dien-3-yl]pyrrolidine-2-carboxamide
CID 163830263
molecular hydrogen;N-[(E)-prop-1-enyl]pyrrolidine-2-carboxamide
CID 170638122

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]pyrrolidine-2-carboxamide (CID 143541698) is N-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]pyrrolidine-2-carboxamide is C=C/C(F)=C\C=C(/C)NC(=O)C1CCCN1.
What is the InChIKey of N-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is MIBZBMMFWMQQJJ-KZZDLZNXSA-N. The full InChI is InChI=1S/C12H17FN2O/c1-3-10(13)7-6-9(2)15-12(16)11-5-4-8-14-11/h3,6-7,11,14H,1,4-5,8H2,2H3,(H,15,16)/b9-6+,10-7+.
What are the key properties of N-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]pyrrolidine-2-carboxamide?
N-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 224.28 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143541698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).