4-fluoro-N-methyl-N-(3-methylidenepenta-1,4-dienyl)cyclohexa-1,3-dien-1-amine

C13H16FN — CID 123679769

IUPAC4-fluoro-N-methyl-N-(3-methylidenepenta-1,4-dienyl)cyclohexa-1,3-dien-1-amine
SMILESC=CC(=C)C=CN(C)C1=CC=C(F)CC1
InChIInChI=1S/C13H16FN/c1-4-11(2)9-10-15(3)13-7-5-12(14)6-8-13/h4-5,7,9-10H,1-2,6,8H2,3H3
InChIKeyPMQKQZOZLLQZFO-UHFFFAOYSA-N
MW205.28 g/mol
LogP3.71
Rot. Bonds4

About 4-fluoro-N-methyl-N-(3-methylidenepenta-1,4-dienyl)cyclohexa-1,3-dien-1-amine

4-fluoro-N-methyl-N-(3-methylidenepenta-1,4-dienyl)cyclohexa-1,3-dien-1-amine (PubChem CID 123679769) has the molecular formula C13H16FN and a molecular weight of 205.28 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-(3-methylidenepenta-1,4-dienyl)cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-(3-methylidenepenta-1,4-dienyl)cyclohexa-1,3-dien-1-amine
PubChem CID123679769
Molecular FormulaC13H16FN
Molecular Weight205.28 g/mol
Exact Mass205.13
IUPAC Name4-fluoro-N-methyl-N-(3-methylidenepenta-1,4-dienyl)cyclohexa-1,3-dien-1-amine
SMILESC=CC(=C)C=CN(C)C1=CC=C(F)CC1
InChIInChI=1S/C13H16FN/c1-4-11(2)9-10-15(3)13-7-5-12(14)6-8-13/h4-5,7,9-10H,1-2,6,8H2,3H3
InChIKeyPMQKQZOZLLQZFO-UHFFFAOYSA-N
XLogP3.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 53.71
H-Bond Donors ≤ 50
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 4-fluoro-N-methyl-N-(3-methylidenepenta-1,4-dienyl)cyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-fluoro-N-methyl-N-(3-methylidenepenta-1,4-dienyl)cyclohexa-1,3-dien-1-amine (CID 123679769) is 4-fluoro-N-methyl-N-(3-methylidenepenta-1,4-dienyl)cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-fluoro-N-methyl-N-(3-methylidenepenta-1,4-dienyl)cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-fluoro-N-methyl-N-(3-methylidenepenta-1,4-dienyl)cyclohexa-1,3-dien-1-amine is C=CC(=C)C=CN(C)C1=CC=C(F)CC1.
What is the InChIKey of 4-fluoro-N-methyl-N-(3-methylidenepenta-1,4-dienyl)cyclohexa-1,3-dien-1-amine?
The InChIKey is PMQKQZOZLLQZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN/c1-4-11(2)9-10-15(3)13-7-5-12(14)6-8-13/h4-5,7,9-10H,1-2,6,8H2,3H3.
What are the key properties of 4-fluoro-N-methyl-N-(3-methylidenepenta-1,4-dienyl)cyclohexa-1,3-dien-1-amine?
4-fluoro-N-methyl-N-(3-methylidenepenta-1,4-dienyl)cyclohexa-1,3-dien-1-amine has a molecular weight of 205.28 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-(3-methylidenepenta-1,4-dienyl)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 123679769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).