4-[(1Z,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline

C12H14FN — CID 101097546

IUPAC4-[(1Z,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C\C=C\F)cc1
InChIInChI=1S/C12H14FN/c1-14(2)12-8-6-11(7-9-12)5-3-4-10-13/h3-10H,1-2H3/b5-3-,10-4+
InChIKeyKPAIRRWODATZGY-FJQHFOHYSA-N
MW191.25 g/mol
LogP3.25
Rot. Bonds3

About 4-[(1Z,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline

4-[(1Z,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline (PubChem CID 101097546) has the molecular formula C12H14FN and a molecular weight of 191.25 g/mol. Its IUPAC name is 4-[(1Z,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(1Z,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline
PubChem CID101097546
Molecular FormulaC12H14FN
Molecular Weight191.25 g/mol
Exact Mass191.11
IUPAC Name4-[(1Z,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C\C=C\F)cc1
InChIInChI=1S/C12H14FN/c1-14(2)12-8-6-11(7-9-12)5-3-4-10-13/h3-10H,1-2H3/b5-3-,10-4+
InChIKeyKPAIRRWODATZGY-FJQHFOHYSA-N
XLogP3.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-[(1E,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline
CID 10821548
N,N-dimethyl-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]aniline
CID 6015156
N,N-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]aniline
CID 10875699
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]azanium
CID 143521893
[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]-dimethylazanium
CID 134924887
N,N-dimethyl-4-[(1E,3E,5E)-6-(1-methylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline
CID 20657517
[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]phenyl]boronic acid
CID 10017260
N,N-dimethyl-4-[(1E,3E)-4-(1-methylpyridin-1-ium-4-yl)buta-1,3-dienyl]aniline iodide
CID 45488916
4-N-[4-[(E)-2-[4-[(E)-2-[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-N-[4-(dimethylamino)phenyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 166784252
4-[(1E,4E)-5-[4-(dimethylamino)phenyl]penta-1,4-dienyl]-N,N-dimethylaniline
CID 58612965
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209

Frequently Asked Questions

What is the IUPAC name of 4-[(1Z,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(1Z,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline (CID 101097546) is 4-[(1Z,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(1Z,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(1Z,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C\C=C\F)cc1.
What is the InChIKey of 4-[(1Z,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline?
The InChIKey is KPAIRRWODATZGY-FJQHFOHYSA-N. The full InChI is InChI=1S/C12H14FN/c1-14(2)12-8-6-11(7-9-12)5-3-4-10-13/h3-10H,1-2H3/b5-3-,10-4+.
What are the key properties of 4-[(1Z,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline?
4-[(1Z,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline has a molecular weight of 191.25 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline is sourced from PubChem (CID 101097546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).