3-[(1Z)-buta-1,3-dienyl]-4-fluoro-N,2,6-trimethylaniline

C13H16FN — CID 126516522

IUPAC3-[(1Z)-buta-1,3-dienyl]-4-fluoro-N,2,6-trimethylaniline
SMILESC=C/C=C\c1c(F)cc(C)c(NC)c1C
InChIInChI=1S/C13H16FN/c1-5-6-7-11-10(3)13(15-4)9(2)8-12(11)14/h5-8,15H,1H2,2-4H3/b7-6-
InChIKeyIGKBTEBOLCKUDD-SREVYHEPSA-N
MW205.28 g/mol
LogP3.68
Rot. Bonds3

About 3-[(1Z)-buta-1,3-dienyl]-4-fluoro-N,2,6-trimethylaniline

3-[(1Z)-buta-1,3-dienyl]-4-fluoro-N,2,6-trimethylaniline (PubChem CID 126516522) has the molecular formula C13H16FN and a molecular weight of 205.28 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-4-fluoro-N,2,6-trimethylaniline.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]-4-fluoro-N,2,6-trimethylaniline
PubChem CID126516522
Molecular FormulaC13H16FN
Molecular Weight205.28 g/mol
Exact Mass205.13
IUPAC Name3-[(1Z)-buta-1,3-dienyl]-4-fluoro-N,2,6-trimethylaniline
SMILESC=C/C=C\c1c(F)cc(C)c(NC)c1C
InChIInChI=1S/C13H16FN/c1-5-6-7-11-10(3)13(15-4)9(2)8-12(11)14/h5-8,15H,1H2,2-4H3/b7-6-
InChIKeyIGKBTEBOLCKUDD-SREVYHEPSA-N
XLogP3.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 53.68
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-[(1Z)-buta-1,3-dienyl]-4-fluoro-N,2,6-trimethylaniline?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-4-fluoro-N,2,6-trimethylaniline (CID 126516522) is 3-[(1Z)-buta-1,3-dienyl]-4-fluoro-N,2,6-trimethylaniline.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-4-fluoro-N,2,6-trimethylaniline?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-4-fluoro-N,2,6-trimethylaniline is C=C/C=C\c1c(F)cc(C)c(NC)c1C.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-4-fluoro-N,2,6-trimethylaniline?
The InChIKey is IGKBTEBOLCKUDD-SREVYHEPSA-N. The full InChI is InChI=1S/C13H16FN/c1-5-6-7-11-10(3)13(15-4)9(2)8-12(11)14/h5-8,15H,1H2,2-4H3/b7-6-.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-4-fluoro-N,2,6-trimethylaniline?
3-[(1Z)-buta-1,3-dienyl]-4-fluoro-N,2,6-trimethylaniline has a molecular weight of 205.28 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-buta-1,3-dienyl]-4-fluoro-N,2,6-trimethylaniline is sourced from PubChem (CID 126516522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).