fluoro N-[2-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate

C12H17F2NO4 — CID 176700247

IUPACfluoro N-[2-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate
SMILESC=C(F)/C=C(/OCCOCCNC(=O)OF)C(=C)C
InChIInChI=1S/C12H17F2NO4/c1-9(2)11(8-10(3)13)18-7-6-17-5-4-15-12(16)19-14/h8H,1,3-7H2,2H3,(H,15,16)/b11-8+
InChIKeyMDAAHNXSCGHUAU-DHZHZOJOSA-N
MW277.27 g/mol
LogP2.57
Rot. Bonds9

About fluoro N-[2-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate

fluoro N-[2-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate (PubChem CID 176700247) has the molecular formula C12H17F2NO4 and a molecular weight of 277.27 g/mol. Its IUPAC name is fluoro N-[2-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate.

Molecular Properties

Compound Namefluoro N-[2-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate
PubChem CID176700247
Molecular FormulaC12H17F2NO4
Molecular Weight277.27 g/mol
Exact Mass277.11
IUPAC Namefluoro N-[2-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate
SMILESC=C(F)/C=C(/OCCOCCNC(=O)OF)C(=C)C
InChIInChI=1S/C12H17F2NO4/c1-9(2)11(8-10(3)13)18-7-6-17-5-4-15-12(16)19-14/h8H,1,3-7H2,2H3,(H,15,16)/b11-8+
InChIKeyMDAAHNXSCGHUAU-DHZHZOJOSA-N
XLogP2.57
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 fluoro N-[2-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate?
The IUPAC name of fluoro N-[2-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate (CID 176700247) is fluoro N-[2-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate.
What is the SMILES notation for fluoro N-[2-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate?
The canonical SMILES for fluoro N-[2-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate is C=C(F)/C=C(/OCCOCCNC(=O)OF)C(=C)C.
What is the InChIKey of fluoro N-[2-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate?
The InChIKey is MDAAHNXSCGHUAU-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H17F2NO4/c1-9(2)11(8-10(3)13)18-7-6-17-5-4-15-12(16)19-14/h8H,1,3-7H2,2H3,(H,15,16)/b11-8+.
What are the key properties of fluoro N-[2-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate?
fluoro N-[2-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate has a molecular weight of 277.27 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro N-[2-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate is sourced from PubChem (CID 176700247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).