(3E,5E)-3-ethenyl-6-fluoro-N-(2-methoxyethyl)hepta-3,5-dien-2-amine

C12H20FNO — CID 144147423

IUPAC(3E,5E)-3-ethenyl-6-fluoro-N-(2-methoxyethyl)hepta-3,5-dien-2-amine
SMILESCC(/C(=C/C=C(\C)/F)/C=C)NCCOC
InChIInChI=1S/C12H20FNO/c1-5-12(7-6-10(2)13)11(3)14-8-9-15-4/h5-7,11,14H,1,8-9H2,2-4H3/b10-6+,12-7+
InChIKeyWOEOBLSLQJUOCY-QXZILWSFSA-N
MW213.29 g/mol
LogP2.50
Rot. Bonds7

About (3E,5E)-3-ethenyl-6-fluoro-N-(2-methoxyethyl)hepta-3,5-dien-2-amine

(3E,5E)-3-ethenyl-6-fluoro-N-(2-methoxyethyl)hepta-3,5-dien-2-amine (PubChem CID 144147423) has the molecular formula C12H20FNO and a molecular weight of 213.29 g/mol. Its IUPAC name is (3E,5E)-3-ethenyl-6-fluoro-N-(2-methoxyethyl)hepta-3,5-dien-2-amine.

Molecular Properties

Compound Name(3E,5E)-3-ethenyl-6-fluoro-N-(2-methoxyethyl)hepta-3,5-dien-2-amine
PubChem CID144147423
Molecular FormulaC12H20FNO
Molecular Weight213.29 g/mol
Exact Mass213.15
IUPAC Name(3E,5E)-3-ethenyl-6-fluoro-N-(2-methoxyethyl)hepta-3,5-dien-2-amine
SMILESCC(/C(=C/C=C(\C)/F)/C=C)NCCOC
InChIInChI=1S/C12H20FNO/c1-5-12(7-6-10(2)13)11(3)14-8-9-15-4/h5-7,11,14H,1,8-9H2,2-4H3/b10-6+,12-7+
InChIKeyWOEOBLSLQJUOCY-QXZILWSFSA-N
XLogP2.50
TPSA21.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity246

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.29
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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4-methyl-N-propyl-1-(2,2,2-trifluoroethoxy)pent-3-en-2-amine
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4-methyl-N-propyl-1-(2,2,3,3-tetrafluoropropoxy)pent-3-en-2-amine
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CID 88905153
(1S)-1-cyclohexa-2,4-dien-1-yl-N-(2-methoxyethyl)prop-2-en-1-amine
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N-(cyclohexa-1,3-dien-1-ylmethyl)-2-methoxyethanamine
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2-(2-Methoxyethyl)-1,3,4,8-tetrahydro-2-benzazepin-8-amine
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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-ethenyl-6-fluoro-N-(2-methoxyethyl)hepta-3,5-dien-2-amine?
The IUPAC name of (3E,5E)-3-ethenyl-6-fluoro-N-(2-methoxyethyl)hepta-3,5-dien-2-amine (CID 144147423) is (3E,5E)-3-ethenyl-6-fluoro-N-(2-methoxyethyl)hepta-3,5-dien-2-amine.
What is the SMILES notation for (3E,5E)-3-ethenyl-6-fluoro-N-(2-methoxyethyl)hepta-3,5-dien-2-amine?
The canonical SMILES for (3E,5E)-3-ethenyl-6-fluoro-N-(2-methoxyethyl)hepta-3,5-dien-2-amine is CC(/C(=C/C=C(\C)/F)/C=C)NCCOC.
What is the InChIKey of (3E,5E)-3-ethenyl-6-fluoro-N-(2-methoxyethyl)hepta-3,5-dien-2-amine?
The InChIKey is WOEOBLSLQJUOCY-QXZILWSFSA-N. The full InChI is InChI=1S/C12H20FNO/c1-5-12(7-6-10(2)13)11(3)14-8-9-15-4/h5-7,11,14H,1,8-9H2,2-4H3/b10-6+,12-7+.
What are the key properties of (3E,5E)-3-ethenyl-6-fluoro-N-(2-methoxyethyl)hepta-3,5-dien-2-amine?
(3E,5E)-3-ethenyl-6-fluoro-N-(2-methoxyethyl)hepta-3,5-dien-2-amine has a molecular weight of 213.29 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-ethenyl-6-fluoro-N-(2-methoxyethyl)hepta-3,5-dien-2-amine is sourced from PubChem (CID 144147423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).