2-(2-fluoroethylamino)-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]acetamide

C12H19FN2O — CID 142402250

IUPAC2-(2-fluoroethylamino)-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]acetamide
SMILESC/C=C\C=C/C(=C\C)NC(=O)CNCCF
InChIInChI=1S/C12H19FN2O/c1-3-5-6-7-11(4-2)15-12(16)10-14-9-8-13/h3-7,14H,8-10H2,1-2H3,(H,15,16)/b5-3-,7-6-,11-4+
InChIKeyXSNDPBPIDKPXBC-MAZQSRLXSA-N
MW226.30 g/mol
LogP1.70
Rot. Bonds7

About 2-(2-fluoroethylamino)-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]acetamide

2-(2-fluoroethylamino)-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]acetamide (PubChem CID 142402250) has the molecular formula C12H19FN2O and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-(2-fluoroethylamino)-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]acetamide.

Molecular Properties

Compound Name2-(2-fluoroethylamino)-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]acetamide
PubChem CID142402250
Molecular FormulaC12H19FN2O
Molecular Weight226.30 g/mol
Exact Mass226.15
IUPAC Name2-(2-fluoroethylamino)-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]acetamide
SMILESC/C=C\C=C/C(=C\C)NC(=O)CNCCF
InChIInChI=1S/C12H19FN2O/c1-3-5-6-7-11(4-2)15-12(16)10-14-9-8-13/h3-7,14H,8-10H2,1-2H3,(H,15,16)/b5-3-,7-6-,11-4+
InChIKeyXSNDPBPIDKPXBC-MAZQSRLXSA-N
XLogP1.70
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Fluoro-1-propan-2-yl-3-(propan-2-ylamino)pyridin-2-one
CID 139383739
N-[(7S)-7-chloro-6-fluoro-2,7-dihydro-1H-azepin-3-yl]-2-(dimethylamino)acetamide
CID 146342455
N-[(3E)-3-fluoro-4-(prop-2-enylamino)buta-1,3-dien-2-yl]acetamide
CID 164097767
1-[(2E)-4-fluoropenta-2,4-dien-2-yl]piperazin-2-one
CID 166774991
N'-[(2E)-4-(2,2,2-trifluoroethylamino)penta-2,4-dienyl]oxamide
CID 171822303
N-[2-[[(2Z,4Z,6E)-5,7-difluoroocta-2,4,6-trien-4-yl]amino]ethyl]-N-ethylacetamide
CID 143530016
2-(ethylamino)-N-[(2Z,4E)-7,7,7-trifluorohepta-2,4-dien-4-yl]acetamide
CID 144442144
2-[[(1Z,3Z)-1-aminopenta-1,3-dien-2-yl]amino]acetamide
CID 88267830
N-[(3Z,5E)-5-(methylamino)hepta-1,3,5-trien-2-yl]acetamide
CID 88356988
N'-ethyl-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-N'-methyl-2-(methylamino)acetohydrazide
CID 89146310
N-[(3Z,5E)-6-amino-5-(methylamino)hexa-1,3,5-trien-2-yl]acetamide
CID 89341013
(2S)-N-ethyl-2-(ethylamino)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]propanamide
CID 89347279

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroethylamino)-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]acetamide?
The IUPAC name of 2-(2-fluoroethylamino)-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]acetamide (CID 142402250) is 2-(2-fluoroethylamino)-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]acetamide.
What is the SMILES notation for 2-(2-fluoroethylamino)-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]acetamide?
The canonical SMILES for 2-(2-fluoroethylamino)-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]acetamide is C/C=C\C=C/C(=C\C)NC(=O)CNCCF.
What is the InChIKey of 2-(2-fluoroethylamino)-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]acetamide?
The InChIKey is XSNDPBPIDKPXBC-MAZQSRLXSA-N. The full InChI is InChI=1S/C12H19FN2O/c1-3-5-6-7-11(4-2)15-12(16)10-14-9-8-13/h3-7,14H,8-10H2,1-2H3,(H,15,16)/b5-3-,7-6-,11-4+.
What are the key properties of 2-(2-fluoroethylamino)-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]acetamide?
2-(2-fluoroethylamino)-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]acetamide has a molecular weight of 226.30 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroethylamino)-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]acetamide is sourced from PubChem (CID 142402250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).