ethane;(3E,5Z)-4-(1-fluoroethoxy)nona-1,3,5-trien-2-amine

C13H24FNO — CID 163241945

IUPACethane;(3E,5Z)-4-(1-fluoroethoxy)nona-1,3,5-trien-2-amine
SMILESC=C(N)/C=C(\C=C/CCC)OC(C)F.CC
InChIInChI=1S/C11H18FNO.C2H6/c1-4-5-6-7-11(8-9(2)13)14-10(3)12;1-2/h6-8,10H,2,4-5,13H2,1,3H3;1-2H3/b7-6-,11-8+;
InChIKeySKCBRFQBXYANRQ-DWROGWBBSA-N
MW229.34 g/mol
LogP4.06
Rot. Bonds6

About ethane;(3E,5Z)-4-(1-fluoroethoxy)nona-1,3,5-trien-2-amine

ethane;(3E,5Z)-4-(1-fluoroethoxy)nona-1,3,5-trien-2-amine (PubChem CID 163241945) has the molecular formula C13H24FNO and a molecular weight of 229.34 g/mol. Its IUPAC name is ethane;(3E,5Z)-4-(1-fluoroethoxy)nona-1,3,5-trien-2-amine.

Molecular Properties

Compound Nameethane;(3E,5Z)-4-(1-fluoroethoxy)nona-1,3,5-trien-2-amine
PubChem CID163241945
Molecular FormulaC13H24FNO
Molecular Weight229.34 g/mol
Exact Mass229.18
IUPAC Nameethane;(3E,5Z)-4-(1-fluoroethoxy)nona-1,3,5-trien-2-amine
SMILESC=C(N)/C=C(\C=C/CCC)OC(C)F.CC
InChIInChI=1S/C11H18FNO.C2H6/c1-4-5-6-7-11(8-9(2)13)14-10(3)12;1-2/h6-8,10H,2,4-5,13H2,1,3H3;1-2H3/b7-6-,11-8+;
InChIKeySKCBRFQBXYANRQ-DWROGWBBSA-N
XLogP4.06
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(3E,5Z)-4-(1-fluoroethoxy)nona-1,3,5-trien-2-amine?
The IUPAC name of ethane;(3E,5Z)-4-(1-fluoroethoxy)nona-1,3,5-trien-2-amine (CID 163241945) is ethane;(3E,5Z)-4-(1-fluoroethoxy)nona-1,3,5-trien-2-amine.
What is the SMILES notation for ethane;(3E,5Z)-4-(1-fluoroethoxy)nona-1,3,5-trien-2-amine?
The canonical SMILES for ethane;(3E,5Z)-4-(1-fluoroethoxy)nona-1,3,5-trien-2-amine is C=C(N)/C=C(\C=C/CCC)OC(C)F.CC.
What is the InChIKey of ethane;(3E,5Z)-4-(1-fluoroethoxy)nona-1,3,5-trien-2-amine?
The InChIKey is SKCBRFQBXYANRQ-DWROGWBBSA-N. The full InChI is InChI=1S/C11H18FNO.C2H6/c1-4-5-6-7-11(8-9(2)13)14-10(3)12;1-2/h6-8,10H,2,4-5,13H2,1,3H3;1-2H3/b7-6-,11-8+;.
What are the key properties of ethane;(3E,5Z)-4-(1-fluoroethoxy)nona-1,3,5-trien-2-amine?
ethane;(3E,5Z)-4-(1-fluoroethoxy)nona-1,3,5-trien-2-amine has a molecular weight of 229.34 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5Z)-4-(1-fluoroethoxy)nona-1,3,5-trien-2-amine is sourced from PubChem (CID 163241945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).