3-but-3-en-2-yl-N-but-1-ynyl-6-fluorohepta-3,5-dien-1-amine

C15H22FN — CID 123226446

IUPAC3-but-3-en-2-yl-N-but-1-ynyl-6-fluorohepta-3,5-dien-1-amine
SMILESC=CC(C)C(=CC=C(C)F)CCNC#CCC
InChIInChI=1S/C15H22FN/c1-5-7-11-17-12-10-15(13(3)6-2)9-8-14(4)16/h6,8-9,13,17H,2,5,10,12H2,1,3-4H3
InChIKeyNDWVSXRJKARBKR-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.96
Rot. Bonds6

About 3-but-3-en-2-yl-N-but-1-ynyl-6-fluorohepta-3,5-dien-1-amine

3-but-3-en-2-yl-N-but-1-ynyl-6-fluorohepta-3,5-dien-1-amine (PubChem CID 123226446) has the molecular formula C15H22FN and a molecular weight of 235.35 g/mol. Its IUPAC name is 3-but-3-en-2-yl-N-but-1-ynyl-6-fluorohepta-3,5-dien-1-amine.

Molecular Properties

Compound Name3-but-3-en-2-yl-N-but-1-ynyl-6-fluorohepta-3,5-dien-1-amine
PubChem CID123226446
Molecular FormulaC15H22FN
Molecular Weight235.35 g/mol
Exact Mass235.17
IUPAC Name3-but-3-en-2-yl-N-but-1-ynyl-6-fluorohepta-3,5-dien-1-amine
SMILESC=CC(C)C(=CC=C(C)F)CCNC#CCC
InChIInChI=1S/C15H22FN/c1-5-7-11-17-12-10-15(13(3)6-2)9-8-14(4)16/h6,8-9,13,17H,2,5,10,12H2,1,3-4H3
InChIKeyNDWVSXRJKARBKR-UHFFFAOYSA-N
XLogP3.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-(fluoromethyl)-N,2,8-trimethylnon-6-en-1-amine
CID 123264703
7-fluoro-N,3-dimethyl-4-methylideneocta-5,7-dien-1-amine
CID 123382807
(Z)-4-[(Z)-3-fluoroprop-1-enyl]-N,3-dimethylhept-4-en-1-amine
CID 129210432
3-cyclohexa-1,5-dien-1-yl-2-fluoro-N-prop-2-ynylpropan-1-amine
CID 129254233
7,9-difluoro-N,4-dimethyl-6-methylideneundeca-7,10-dien-1-amine
CID 130243324
(4R)-4-[(1E,3E,6Z)-4-fluorocycloocta-1,3,6-trien-1-yl]-N-methylhexan-1-amine
CID 134365657
(5Z)-N-(fluoromethyl)-3-methyl-4-methylideneocta-5,7-dien-2-amine
CID 137390775
3-[(3Z)-1-fluoro-2-methylidenehexa-3,5-dienyl]azetidine
CID 138639931
3-[(2E)-1-fluoro-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]azetidine
CID 138639933
(5Z)-N-ethyl-7-fluoro-3-methyl-4-methylideneocta-5,7-dien-1-amine
CID 142170706
N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine
CID 142528770
N-[(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methylpentan-1-amine
CID 142528841

Frequently Asked Questions

What is the IUPAC name of 3-but-3-en-2-yl-N-but-1-ynyl-6-fluorohepta-3,5-dien-1-amine?
The IUPAC name of 3-but-3-en-2-yl-N-but-1-ynyl-6-fluorohepta-3,5-dien-1-amine (CID 123226446) is 3-but-3-en-2-yl-N-but-1-ynyl-6-fluorohepta-3,5-dien-1-amine.
What is the SMILES notation for 3-but-3-en-2-yl-N-but-1-ynyl-6-fluorohepta-3,5-dien-1-amine?
The canonical SMILES for 3-but-3-en-2-yl-N-but-1-ynyl-6-fluorohepta-3,5-dien-1-amine is C=CC(C)C(=CC=C(C)F)CCNC#CCC.
What is the InChIKey of 3-but-3-en-2-yl-N-but-1-ynyl-6-fluorohepta-3,5-dien-1-amine?
The InChIKey is NDWVSXRJKARBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN/c1-5-7-11-17-12-10-15(13(3)6-2)9-8-14(4)16/h6,8-9,13,17H,2,5,10,12H2,1,3-4H3.
What are the key properties of 3-but-3-en-2-yl-N-but-1-ynyl-6-fluorohepta-3,5-dien-1-amine?
3-but-3-en-2-yl-N-but-1-ynyl-6-fluorohepta-3,5-dien-1-amine has a molecular weight of 235.35 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-en-2-yl-N-but-1-ynyl-6-fluorohepta-3,5-dien-1-amine is sourced from PubChem (CID 123226446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).