N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-(2-formylphenyl)-N-methylbutanimidamide

C18H21FN2O — CID 144810666

IUPACN-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-(2-formylphenyl)-N-methylbutanimidamide
SMILESC=C/C=C(\C(=C)F)N(C)/C(CCC)=N/c1ccccc1C=O
InChIInChI=1S/C18H21FN2O/c1-5-9-17(14(3)19)21(4)18(10-6-2)20-16-12-8-7-11-15(16)13-22/h5,7-9,11-13H,1,3,6,10H2,2,4H3/b17-9+,20-18+
InChIKeyPIRHSNDVLAXGTN-MJXLJAMOSA-N
MW300.38 g/mol
LogP4.81
Rot. Bonds7

About N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-(2-formylphenyl)-N-methylbutanimidamide

N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-(2-formylphenyl)-N-methylbutanimidamide (PubChem CID 144810666) has the molecular formula C18H21FN2O and a molecular weight of 300.38 g/mol. Its IUPAC name is N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-(2-formylphenyl)-N-methylbutanimidamide.

Molecular Properties

Compound NameN-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-(2-formylphenyl)-N-methylbutanimidamide
PubChem CID144810666
Molecular FormulaC18H21FN2O
Molecular Weight300.38 g/mol
Exact Mass300.16
IUPAC NameN-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-(2-formylphenyl)-N-methylbutanimidamide
SMILESC=C/C=C(\C(=C)F)N(C)/C(CCC)=N/c1ccccc1C=O
InChIInChI=1S/C18H21FN2O/c1-5-9-17(14(3)19)21(4)18(10-6-2)20-16-12-8-7-11-15(16)13-22/h5,7-9,11-13H,1,3,6,10H2,2,4H3/b17-9+,20-18+
InChIKeyPIRHSNDVLAXGTN-MJXLJAMOSA-N
XLogP4.81
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-(2-formylphenyl)-N-methylbutanimidamide?
The IUPAC name of N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-(2-formylphenyl)-N-methylbutanimidamide (CID 144810666) is N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-(2-formylphenyl)-N-methylbutanimidamide.
What is the SMILES notation for N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-(2-formylphenyl)-N-methylbutanimidamide?
The canonical SMILES for N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-(2-formylphenyl)-N-methylbutanimidamide is C=C/C=C(\C(=C)F)N(C)/C(CCC)=N/c1ccccc1C=O.
What is the InChIKey of N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-(2-formylphenyl)-N-methylbutanimidamide?
The InChIKey is PIRHSNDVLAXGTN-MJXLJAMOSA-N. The full InChI is InChI=1S/C18H21FN2O/c1-5-9-17(14(3)19)21(4)18(10-6-2)20-16-12-8-7-11-15(16)13-22/h5,7-9,11-13H,1,3,6,10H2,2,4H3/b17-9+,20-18+.
What are the key properties of N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-(2-formylphenyl)-N-methylbutanimidamide?
N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-(2-formylphenyl)-N-methylbutanimidamide has a molecular weight of 300.38 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-2-fluorohexa-1,3,5-trien-3-yl]-N'-(2-formylphenyl)-N-methylbutanimidamide is sourced from PubChem (CID 144810666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).