(2Z,4E)-4-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)octa-2,4-dien-7-yn-1-amine

C14H18FN — CID 146537527

IUPAC(2Z,4E)-4-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)octa-2,4-dien-7-yn-1-amine
SMILESC#CC(C)/C=C(F)\C=C/CNC(=C)C(=C)C
InChIInChI=1S/C14H18FN/c1-6-12(4)10-14(15)8-7-9-16-13(5)11(2)3/h1,7-8,10,12,16H,2,5,9H2,3-4H3/b8-7-,14-10+
InChIKeyTVTWPPANEGHACW-HCDFZPOGSA-N
MW219.30 g/mol
LogP3.34
Rot. Bonds6

About (2Z,4E)-4-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)octa-2,4-dien-7-yn-1-amine

(2Z,4E)-4-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)octa-2,4-dien-7-yn-1-amine (PubChem CID 146537527) has the molecular formula C14H18FN and a molecular weight of 219.30 g/mol. Its IUPAC name is (2Z,4E)-4-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)octa-2,4-dien-7-yn-1-amine.

Molecular Properties

Compound Name(2Z,4E)-4-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)octa-2,4-dien-7-yn-1-amine
PubChem CID146537527
Molecular FormulaC14H18FN
Molecular Weight219.30 g/mol
Exact Mass219.14
IUPAC Name(2Z,4E)-4-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)octa-2,4-dien-7-yn-1-amine
SMILESC#CC(C)/C=C(F)\C=C/CNC(=C)C(=C)C
InChIInChI=1S/C14H18FN/c1-6-12(4)10-14(15)8-7-9-16-13(5)11(2)3/h1,7-8,10,12,16H,2,5,9H2,3-4H3/b8-7-,14-10+
InChIKeyTVTWPPANEGHACW-HCDFZPOGSA-N
XLogP3.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.30
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-4-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)octa-2,4-dien-7-yn-1-amine?
The IUPAC name of (2Z,4E)-4-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)octa-2,4-dien-7-yn-1-amine (CID 146537527) is (2Z,4E)-4-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)octa-2,4-dien-7-yn-1-amine.
What is the SMILES notation for (2Z,4E)-4-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)octa-2,4-dien-7-yn-1-amine?
The canonical SMILES for (2Z,4E)-4-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)octa-2,4-dien-7-yn-1-amine is C#CC(C)/C=C(F)\C=C/CNC(=C)C(=C)C.
What is the InChIKey of (2Z,4E)-4-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)octa-2,4-dien-7-yn-1-amine?
The InChIKey is TVTWPPANEGHACW-HCDFZPOGSA-N. The full InChI is InChI=1S/C14H18FN/c1-6-12(4)10-14(15)8-7-9-16-13(5)11(2)3/h1,7-8,10,12,16H,2,5,9H2,3-4H3/b8-7-,14-10+.
What are the key properties of (2Z,4E)-4-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)octa-2,4-dien-7-yn-1-amine?
(2Z,4E)-4-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)octa-2,4-dien-7-yn-1-amine has a molecular weight of 219.30 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-4-fluoro-6-methyl-N-(3-methylbuta-1,3-dien-2-yl)octa-2,4-dien-7-yn-1-amine is sourced from PubChem (CID 146537527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).