N-[(2E,4Z,6Z)-7-[(5,7-difluorocyclohepta-1,3,6-trien-1-yl)-methylamino]-4-methylocta-2,4,6-trienyl]formamide

C18H22F2N2O — CID 174003396

IUPACN-[(2E,4Z,6Z)-7-[(5,7-difluorocyclohepta-1,3,6-trien-1-yl)-methylamino]-4-methylocta-2,4,6-trienyl]formamide
SMILESCC(=C/C=C(/C)N(C)C1=CC=CC(F)C=C1F)/C=C/CNC=O
InChIInChI=1S/C18H22F2N2O/c1-14(6-5-11-21-13-23)9-10-15(2)22(3)18-8-4-7-16(19)12-17(18)20/h4-10,12-13,16H,11H2,1-3H3,(H,21,23)/b6-5+,14-9-,15-10-
InChIKeyCMNQCRATGFBFGW-SJRVMEQZSA-N
MW320.38 g/mol
LogP3.72
Rot. Bonds7

About N-[(2E,4Z,6Z)-7-[(5,7-difluorocyclohepta-1,3,6-trien-1-yl)-methylamino]-4-methylocta-2,4,6-trienyl]formamide

N-[(2E,4Z,6Z)-7-[(5,7-difluorocyclohepta-1,3,6-trien-1-yl)-methylamino]-4-methylocta-2,4,6-trienyl]formamide (PubChem CID 174003396) has the molecular formula C18H22F2N2O and a molecular weight of 320.38 g/mol. Its IUPAC name is N-[(2E,4Z,6Z)-7-[(5,7-difluorocyclohepta-1,3,6-trien-1-yl)-methylamino]-4-methylocta-2,4,6-trienyl]formamide.

Molecular Properties

Compound NameN-[(2E,4Z,6Z)-7-[(5,7-difluorocyclohepta-1,3,6-trien-1-yl)-methylamino]-4-methylocta-2,4,6-trienyl]formamide
PubChem CID174003396
Molecular FormulaC18H22F2N2O
Molecular Weight320.38 g/mol
Exact Mass320.17
IUPAC NameN-[(2E,4Z,6Z)-7-[(5,7-difluorocyclohepta-1,3,6-trien-1-yl)-methylamino]-4-methylocta-2,4,6-trienyl]formamide
SMILESCC(=C/C=C(/C)N(C)C1=CC=CC(F)C=C1F)/C=C/CNC=O
InChIInChI=1S/C18H22F2N2O/c1-14(6-5-11-21-13-23)9-10-15(2)22(3)18-8-4-7-16(19)12-17(18)20/h4-10,12-13,16H,11H2,1-3H3,(H,21,23)/b6-5+,14-9-,15-10-
InChIKeyCMNQCRATGFBFGW-SJRVMEQZSA-N
XLogP3.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z,6Z)-7-[(5,7-difluorocyclohepta-1,3,6-trien-1-yl)-methylamino]-4-methylocta-2,4,6-trienyl]formamide?
The IUPAC name of N-[(2E,4Z,6Z)-7-[(5,7-difluorocyclohepta-1,3,6-trien-1-yl)-methylamino]-4-methylocta-2,4,6-trienyl]formamide (CID 174003396) is N-[(2E,4Z,6Z)-7-[(5,7-difluorocyclohepta-1,3,6-trien-1-yl)-methylamino]-4-methylocta-2,4,6-trienyl]formamide.
What is the SMILES notation for N-[(2E,4Z,6Z)-7-[(5,7-difluorocyclohepta-1,3,6-trien-1-yl)-methylamino]-4-methylocta-2,4,6-trienyl]formamide?
The canonical SMILES for N-[(2E,4Z,6Z)-7-[(5,7-difluorocyclohepta-1,3,6-trien-1-yl)-methylamino]-4-methylocta-2,4,6-trienyl]formamide is CC(=C/C=C(/C)N(C)C1=CC=CC(F)C=C1F)/C=C/CNC=O.
What is the InChIKey of N-[(2E,4Z,6Z)-7-[(5,7-difluorocyclohepta-1,3,6-trien-1-yl)-methylamino]-4-methylocta-2,4,6-trienyl]formamide?
The InChIKey is CMNQCRATGFBFGW-SJRVMEQZSA-N. The full InChI is InChI=1S/C18H22F2N2O/c1-14(6-5-11-21-13-23)9-10-15(2)22(3)18-8-4-7-16(19)12-17(18)20/h4-10,12-13,16H,11H2,1-3H3,(H,21,23)/b6-5+,14-9-,15-10-.
What are the key properties of N-[(2E,4Z,6Z)-7-[(5,7-difluorocyclohepta-1,3,6-trien-1-yl)-methylamino]-4-methylocta-2,4,6-trienyl]formamide?
N-[(2E,4Z,6Z)-7-[(5,7-difluorocyclohepta-1,3,6-trien-1-yl)-methylamino]-4-methylocta-2,4,6-trienyl]formamide has a molecular weight of 320.38 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z,6Z)-7-[(5,7-difluorocyclohepta-1,3,6-trien-1-yl)-methylamino]-4-methylocta-2,4,6-trienyl]formamide is sourced from PubChem (CID 174003396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).