3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]propan-1-amine

C20H28FN — CID 143335842

IUPAC3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]propan-1-amine
SMILESC=C/C=C\C1=C(C)CC(C)=C(/C=C(/F)C=C)CC1CCCN
InChIInChI=1S/C20H28FN/c1-5-7-10-20-16(4)12-15(3)18(14-19(21)6-2)13-17(20)9-8-11-22/h5-7,10,14,17H,1-2,8-9,11-13,22H2,3-4H3/b10-7-,19-14+
InChIKeyNUAONJFJKZGYCQ-WDDNQKGISA-N
MW301.45 g/mol
LogP5.55
Rot. Bonds7

About 3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]propan-1-amine

3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]propan-1-amine (PubChem CID 143335842) has the molecular formula C20H28FN and a molecular weight of 301.45 g/mol. Its IUPAC name is 3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]propan-1-amine
PubChem CID143335842
Molecular FormulaC20H28FN
Molecular Weight301.45 g/mol
Exact Mass301.22
IUPAC Name3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]propan-1-amine
SMILESC=C/C=C\C1=C(C)CC(C)=C(/C=C(/F)C=C)CC1CCCN
InChIInChI=1S/C20H28FN/c1-5-7-10-20-16(4)12-15(3)18(14-19(21)6-2)13-17(20)9-8-11-22/h5-7,10,14,17H,1-2,8-9,11-13,22H2,3-4H3/b10-7-,19-14+
InChIKeyNUAONJFJKZGYCQ-WDDNQKGISA-N
XLogP5.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.45
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]propan-1-amine?
The IUPAC name of 3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]propan-1-amine (CID 143335842) is 3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]propan-1-amine.
What is the SMILES notation for 3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]propan-1-amine?
The canonical SMILES for 3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]propan-1-amine is C=C/C=C\C1=C(C)CC(C)=C(/C=C(/F)C=C)CC1CCCN.
What is the InChIKey of 3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]propan-1-amine?
The InChIKey is NUAONJFJKZGYCQ-WDDNQKGISA-N. The full InChI is InChI=1S/C20H28FN/c1-5-7-10-20-16(4)12-15(3)18(14-19(21)6-2)13-17(20)9-8-11-22/h5-7,10,14,17H,1-2,8-9,11-13,22H2,3-4H3/b10-7-,19-14+.
What are the key properties of 3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]propan-1-amine?
3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]propan-1-amine has a molecular weight of 301.45 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]propan-1-amine is sourced from PubChem (CID 143335842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).