2,2,2-trifluoro-N-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylethanamine

C18H30F3N3O2 — CID 162582991

IUPAC2,2,2-trifluoro-N-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylethanamine
SMILESC=C(/C=C\C(=C)N1CCN(CCN(C)CC(F)(F)F)CC1)OCCOC
InChIInChI=1S/C18H30F3N3O2/c1-16(5-6-17(2)26-14-13-25-4)24-11-9-23(10-12-24)8-7-22(3)15-18(19,20)21/h5-6H,1-2,7-15H2,3-4H3/b6-5-
InChIKeyAVRWRHJHKPSRDS-WAYWQWQTSA-N
MW377.45 g/mol
LogP2.34
Rot. Bonds11

About 2,2,2-trifluoro-N-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylethanamine

2,2,2-trifluoro-N-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylethanamine (PubChem CID 162582991) has the molecular formula C18H30F3N3O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylethanamine
PubChem CID162582991
Molecular FormulaC18H30F3N3O2
Molecular Weight377.45 g/mol
Exact Mass377.23
IUPAC Name2,2,2-trifluoro-N-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylethanamine
SMILESC=C(/C=C\C(=C)N1CCN(CCN(C)CC(F)(F)F)CC1)OCCOC
InChIInChI=1S/C18H30F3N3O2/c1-16(5-6-17(2)26-14-13-25-4)24-11-9-23(10-12-24)8-7-22(3)15-18(19,20)21/h5-6H,1-2,7-15H2,3-4H3/b6-5-
InChIKeyAVRWRHJHKPSRDS-WAYWQWQTSA-N
XLogP2.34
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2,2,2-trifluoro-N-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylethanamine (CID 162582991) is 2,2,2-trifluoro-N-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylethanamine is C=C(/C=C\C(=C)N1CCN(CCN(C)CC(F)(F)F)CC1)OCCOC.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylethanamine?
The InChIKey is AVRWRHJHKPSRDS-WAYWQWQTSA-N. The full InChI is InChI=1S/C18H30F3N3O2/c1-16(5-6-17(2)26-14-13-25-4)24-11-9-23(10-12-24)8-7-22(3)15-18(19,20)21/h5-6H,1-2,7-15H2,3-4H3/b6-5-.
What are the key properties of 2,2,2-trifluoro-N-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylethanamine?
2,2,2-trifluoro-N-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylethanamine has a molecular weight of 377.45 g/mol, XLogP of 2.34, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[4-[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]piperazin-1-yl]ethyl]-N-methylethanamine is sourced from PubChem (CID 162582991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).