4-fluoro-N,3-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]aniline

C13H16FN — CID 166780248

IUPAC4-fluoro-N,3-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]aniline
SMILESC=C/C=C(\C)N(C)c1ccc(F)c(C)c1
InChIInChI=1S/C13H16FN/c1-5-6-11(3)15(4)12-7-8-13(14)10(2)9-12/h5-9H,1H2,2-4H3/b11-6+
InChIKeyLXLQOKIPRIVIDW-IZZDOVSWSA-N
MW205.28 g/mol
LogP3.66
Rot. Bonds3

About 4-fluoro-N,3-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]aniline

4-fluoro-N,3-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]aniline (PubChem CID 166780248) has the molecular formula C13H16FN and a molecular weight of 205.28 g/mol. Its IUPAC name is 4-fluoro-N,3-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]aniline.

Molecular Properties

Compound Name4-fluoro-N,3-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]aniline
PubChem CID166780248
Molecular FormulaC13H16FN
Molecular Weight205.28 g/mol
Exact Mass205.13
IUPAC Name4-fluoro-N,3-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]aniline
SMILESC=C/C=C(\C)N(C)c1ccc(F)c(C)c1
InChIInChI=1S/C13H16FN/c1-5-6-11(3)15(4)12-7-8-13(14)10(2)9-12/h5-9H,1H2,2-4H3/b11-6+
InChIKeyLXLQOKIPRIVIDW-IZZDOVSWSA-N
XLogP3.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 53.66
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,3-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]aniline?
The IUPAC name of 4-fluoro-N,3-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]aniline (CID 166780248) is 4-fluoro-N,3-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]aniline.
What is the SMILES notation for 4-fluoro-N,3-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]aniline?
The canonical SMILES for 4-fluoro-N,3-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]aniline is C=C/C=C(\C)N(C)c1ccc(F)c(C)c1.
What is the InChIKey of 4-fluoro-N,3-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]aniline?
The InChIKey is LXLQOKIPRIVIDW-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H16FN/c1-5-6-11(3)15(4)12-7-8-13(14)10(2)9-12/h5-9H,1H2,2-4H3/b11-6+.
What are the key properties of 4-fluoro-N,3-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]aniline?
4-fluoro-N,3-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]aniline has a molecular weight of 205.28 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N,3-dimethyl-N-[(2E)-penta-2,4-dien-2-yl]aniline is sourced from PubChem (CID 166780248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).