N'-[(2E,4E,6Z)-3-fluoroocta-2,4,6-trien-4-yl]-N-methylpropanediamide

C12H17FN2O2 — CID 143768920

IUPACN'-[(2E,4E,6Z)-3-fluoroocta-2,4,6-trien-4-yl]-N-methylpropanediamide
SMILESC/C=C\C=C(NC(=O)CC(=O)NC)/C(F)=C\C
InChIInChI=1S/C12H17FN2O2/c1-4-6-7-10(9(13)5-2)15-12(17)8-11(16)14-3/h4-7H,8H2,1-3H3,(H,14,16)(H,15,17)/b6-4-,9-5+,10-7+
InChIKeyJZXQVPZUQKSHKP-WSYFEBITSA-N
MW240.28 g/mol
LogP1.57
Rot. Bonds5

About N'-[(2E,4E,6Z)-3-fluoroocta-2,4,6-trien-4-yl]-N-methylpropanediamide

N'-[(2E,4E,6Z)-3-fluoroocta-2,4,6-trien-4-yl]-N-methylpropanediamide (PubChem CID 143768920) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is N'-[(2E,4E,6Z)-3-fluoroocta-2,4,6-trien-4-yl]-N-methylpropanediamide.

Molecular Properties

Compound NameN'-[(2E,4E,6Z)-3-fluoroocta-2,4,6-trien-4-yl]-N-methylpropanediamide
PubChem CID143768920
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC NameN'-[(2E,4E,6Z)-3-fluoroocta-2,4,6-trien-4-yl]-N-methylpropanediamide
SMILESC/C=C\C=C(NC(=O)CC(=O)NC)/C(F)=C\C
InChIInChI=1S/C12H17FN2O2/c1-4-6-7-10(9(13)5-2)15-12(17)8-11(16)14-3/h4-7H,8H2,1-3H3,(H,14,16)(H,15,17)/b6-4-,9-5+,10-7+
InChIKeyJZXQVPZUQKSHKP-WSYFEBITSA-N
XLogP1.57
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4,4,4-trifluoro-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-(methylamino)butanamide
CID 143768458
ethane;4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]-3-(methylamino)butanamide
CID 143768468
propane;4,4,4-trifluoro-3-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-N-methylbutanamide
CID 143768559
N'-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]propanediamide
CID 143768629
N'-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-N-methylpropanediamide
CID 143768642
N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N-methylpropanediamide
CID 143768818
N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-methylpropanediamide
CID 143768460
N,N'-bis[(2E,4Z)-hexa-2,4-dien-3-yl]propanediamide
CID 117691825
3-(ethylamino)-N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide;molecular hydrogen
CID 142136374
N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-3-oxopropanamide;N-methylmethanamine
CID 143657562
ethane;N'-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-methylpropanediamide
CID 143768459
N'-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylpropanediamide
CID 143768501

Frequently Asked Questions

What is the IUPAC name of N'-[(2E,4E,6Z)-3-fluoroocta-2,4,6-trien-4-yl]-N-methylpropanediamide?
The IUPAC name of N'-[(2E,4E,6Z)-3-fluoroocta-2,4,6-trien-4-yl]-N-methylpropanediamide (CID 143768920) is N'-[(2E,4E,6Z)-3-fluoroocta-2,4,6-trien-4-yl]-N-methylpropanediamide.
What is the SMILES notation for N'-[(2E,4E,6Z)-3-fluoroocta-2,4,6-trien-4-yl]-N-methylpropanediamide?
The canonical SMILES for N'-[(2E,4E,6Z)-3-fluoroocta-2,4,6-trien-4-yl]-N-methylpropanediamide is C/C=C\C=C(NC(=O)CC(=O)NC)/C(F)=C\C.
What is the InChIKey of N'-[(2E,4E,6Z)-3-fluoroocta-2,4,6-trien-4-yl]-N-methylpropanediamide?
The InChIKey is JZXQVPZUQKSHKP-WSYFEBITSA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-4-6-7-10(9(13)5-2)15-12(17)8-11(16)14-3/h4-7H,8H2,1-3H3,(H,14,16)(H,15,17)/b6-4-,9-5+,10-7+.
What are the key properties of N'-[(2E,4E,6Z)-3-fluoroocta-2,4,6-trien-4-yl]-N-methylpropanediamide?
N'-[(2E,4E,6Z)-3-fluoroocta-2,4,6-trien-4-yl]-N-methylpropanediamide has a molecular weight of 240.28 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2E,4E,6Z)-3-fluoroocta-2,4,6-trien-4-yl]-N-methylpropanediamide is sourced from PubChem (CID 143768920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).