2-[(3Z)-4-chloro-2-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine;ethane

C11H19ClFNO — CID 153377786

IUPAC2-[(3Z)-4-chloro-2-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine;ethane
SMILESC=C/C(Cl)=C(/OCCNC)C(=C)F.CC
InChIInChI=1S/C9H13ClFNO.C2H6/c1-4-8(10)9(7(2)11)13-6-5-12-3;1-2/h4,12H,1-2,5-6H2,3H3;1-2H3/b9-8-;
InChIKeyVVRPHKRIIPLJKV-UOQXYWCXSA-N
MW235.73 g/mol
LogP3.37
Rot. Bonds6

About 2-[(3Z)-4-chloro-2-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine;ethane

2-[(3Z)-4-chloro-2-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine;ethane (PubChem CID 153377786) has the molecular formula C11H19ClFNO and a molecular weight of 235.73 g/mol. Its IUPAC name is 2-[(3Z)-4-chloro-2-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine;ethane.

Molecular Properties

Compound Name2-[(3Z)-4-chloro-2-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine;ethane
PubChem CID153377786
Molecular FormulaC11H19ClFNO
Molecular Weight235.73 g/mol
Exact Mass235.11
IUPAC Name2-[(3Z)-4-chloro-2-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine;ethane
SMILESC=C/C(Cl)=C(/OCCNC)C(=C)F.CC
InChIInChI=1S/C9H13ClFNO.C2H6/c1-4-8(10)9(7(2)11)13-6-5-12-3;1-2/h4,12H,1-2,5-6H2,3H3;1-2H3/b9-8-;
InChIKeyVVRPHKRIIPLJKV-UOQXYWCXSA-N
XLogP3.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.73
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[(3Z)-4-chloro-2-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine;ethane?
The IUPAC name of 2-[(3Z)-4-chloro-2-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine;ethane (CID 153377786) is 2-[(3Z)-4-chloro-2-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine;ethane.
What is the SMILES notation for 2-[(3Z)-4-chloro-2-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine;ethane?
The canonical SMILES for 2-[(3Z)-4-chloro-2-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine;ethane is C=C/C(Cl)=C(/OCCNC)C(=C)F.CC.
What is the InChIKey of 2-[(3Z)-4-chloro-2-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine;ethane?
The InChIKey is VVRPHKRIIPLJKV-UOQXYWCXSA-N. The full InChI is InChI=1S/C9H13ClFNO.C2H6/c1-4-8(10)9(7(2)11)13-6-5-12-3;1-2/h4,12H,1-2,5-6H2,3H3;1-2H3/b9-8-;.
What are the key properties of 2-[(3Z)-4-chloro-2-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine;ethane?
2-[(3Z)-4-chloro-2-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine;ethane has a molecular weight of 235.73 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-4-chloro-2-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine;ethane is sourced from PubChem (CID 153377786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).