2-[(3E)-5-bromo-2-fluorohexa-1,3,5-trien-3-yl]oxy-N,N-dimethylethanamine

C10H15BrFNO — CID 155697944

IUPAC2-[(3E)-5-bromo-2-fluorohexa-1,3,5-trien-3-yl]oxy-N,N-dimethylethanamine
SMILESC=C(Br)/C=C(/OCCN(C)C)C(=C)F
InChIInChI=1S/C10H15BrFNO/c1-8(11)7-10(9(2)12)14-6-5-13(3)4/h7H,1-2,5-6H2,3-4H3/b10-7+
InChIKeyMDDYTYHTKFUAFT-JXMROGBWSA-N
MW264.14 g/mol
LogP2.84
Rot. Bonds6

About 2-[(3E)-5-bromo-2-fluorohexa-1,3,5-trien-3-yl]oxy-N,N-dimethylethanamine

2-[(3E)-5-bromo-2-fluorohexa-1,3,5-trien-3-yl]oxy-N,N-dimethylethanamine (PubChem CID 155697944) has the molecular formula C10H15BrFNO and a molecular weight of 264.14 g/mol. Its IUPAC name is 2-[(3E)-5-bromo-2-fluorohexa-1,3,5-trien-3-yl]oxy-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(3E)-5-bromo-2-fluorohexa-1,3,5-trien-3-yl]oxy-N,N-dimethylethanamine
PubChem CID155697944
Molecular FormulaC10H15BrFNO
Molecular Weight264.14 g/mol
Exact Mass263.03
IUPAC Name2-[(3E)-5-bromo-2-fluorohexa-1,3,5-trien-3-yl]oxy-N,N-dimethylethanamine
SMILESC=C(Br)/C=C(/OCCN(C)C)C(=C)F
InChIInChI=1S/C10H15BrFNO/c1-8(11)7-10(9(2)12)14-6-5-13(3)4/h7H,1-2,5-6H2,3-4H3/b10-7+
InChIKeyMDDYTYHTKFUAFT-JXMROGBWSA-N
XLogP2.84
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.14
LogP ≤ 52.84
H-Bond Donors ≤ 50
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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Related Compounds

2-(dimethylamino)ethyl 2,5-dimethyl-4-oxohexa-2,5-dienoate
CID 139703809
bromoethane;2-(dimethylamino)ethyl prop-2-enoate
CID 174957893
bis[2-(dimethylamino)ethoxy]methanethione
CID 88923851
2-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrazine
CID 161393762
4-[2-(dimethylamino)ethoxy]-3-methyl-4-oxobut-2-enoate
CID 71372280
butanedioic acid;2-(dimethylamino)ethyl 2-methylprop-2-enoate
CID 19967472
(3E,5E)-2-bromo-5-butoxy-4-methylhepta-1,3,5-triene
CID 130335445
N,N-dimethyl-2-[(3E)-6-methyl-5-methyliminohepta-1,3,6-trien-3-yl]oxyethanamine
CID 155715245
2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethane;formaldehyde
CID 142905886
2-(dimethylamino)ethyl N,N-dimethylcarbamate
CID 15114748
(3E)-5-bromo-3-methoxyhexa-1,3,5-trien-2-ol
CID 171072212
(3E,5Z)-2-bromo-4-fluorohepta-1,3,5-triene
CID 142091470

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-5-bromo-2-fluorohexa-1,3,5-trien-3-yl]oxy-N,N-dimethylethanamine?
The IUPAC name of 2-[(3E)-5-bromo-2-fluorohexa-1,3,5-trien-3-yl]oxy-N,N-dimethylethanamine (CID 155697944) is 2-[(3E)-5-bromo-2-fluorohexa-1,3,5-trien-3-yl]oxy-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(3E)-5-bromo-2-fluorohexa-1,3,5-trien-3-yl]oxy-N,N-dimethylethanamine?
The canonical SMILES for 2-[(3E)-5-bromo-2-fluorohexa-1,3,5-trien-3-yl]oxy-N,N-dimethylethanamine is C=C(Br)/C=C(/OCCN(C)C)C(=C)F.
What is the InChIKey of 2-[(3E)-5-bromo-2-fluorohexa-1,3,5-trien-3-yl]oxy-N,N-dimethylethanamine?
The InChIKey is MDDYTYHTKFUAFT-JXMROGBWSA-N. The full InChI is InChI=1S/C10H15BrFNO/c1-8(11)7-10(9(2)12)14-6-5-13(3)4/h7H,1-2,5-6H2,3-4H3/b10-7+.
What are the key properties of 2-[(3E)-5-bromo-2-fluorohexa-1,3,5-trien-3-yl]oxy-N,N-dimethylethanamine?
2-[(3E)-5-bromo-2-fluorohexa-1,3,5-trien-3-yl]oxy-N,N-dimethylethanamine has a molecular weight of 264.14 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-5-bromo-2-fluorohexa-1,3,5-trien-3-yl]oxy-N,N-dimethylethanamine is sourced from PubChem (CID 155697944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).