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

C9H13ClFNO — CID 153377787

IUPAC2-[(3Z)-4-chloro-2-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine
SMILESC=C/C(Cl)=C(/OCCNC)C(=C)F
InChIInChI=1S/C9H13ClFNO/c1-4-8(10)9(7(2)11)13-6-5-12-3/h4,12H,1-2,5-6H2,3H3/b9-8-
InChIKeyUZCMTDPDEPPHNL-HJWRWDBZSA-N
MW205.66 g/mol
LogP2.34
Rot. Bonds6

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

2-[(3Z)-4-chloro-2-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine (PubChem CID 153377787) has the molecular formula C9H13ClFNO and a molecular weight of 205.66 g/mol. Its IUPAC name is 2-[(3Z)-4-chloro-2-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine.

Molecular Properties

Compound Name2-[(3Z)-4-chloro-2-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine
PubChem CID153377787
Molecular FormulaC9H13ClFNO
Molecular Weight205.66 g/mol
Exact Mass205.07
IUPAC Name2-[(3Z)-4-chloro-2-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine
SMILESC=C/C(Cl)=C(/OCCNC)C(=C)F
InChIInChI=1S/C9H13ClFNO/c1-4-8(10)9(7(2)11)13-6-5-12-3/h4,12H,1-2,5-6H2,3H3/b9-8-
InChIKeyUZCMTDPDEPPHNL-HJWRWDBZSA-N
XLogP2.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.66
LogP ≤ 52.34
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?
The IUPAC name of 2-[(3Z)-4-chloro-2-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine (CID 153377787) is 2-[(3Z)-4-chloro-2-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine.
What is the SMILES notation for 2-[(3Z)-4-chloro-2-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine?
The canonical SMILES for 2-[(3Z)-4-chloro-2-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine is C=C/C(Cl)=C(/OCCNC)C(=C)F.
What is the InChIKey of 2-[(3Z)-4-chloro-2-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine?
The InChIKey is UZCMTDPDEPPHNL-HJWRWDBZSA-N. The full InChI is InChI=1S/C9H13ClFNO/c1-4-8(10)9(7(2)11)13-6-5-12-3/h4,12H,1-2,5-6H2,3H3/b9-8-.
What are the key properties of 2-[(3Z)-4-chloro-2-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine?
2-[(3Z)-4-chloro-2-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine has a molecular weight of 205.66 g/mol, XLogP of 2.34, 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 is sourced from PubChem (CID 153377787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).