3-fluoro-N,N-dimethyl-4-[(E)-2-phenylethenyl]aniline

C16H16FN — CID 21116999

IUPAC3-fluoro-N,N-dimethyl-4-[(E)-2-phenylethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2ccccc2)c(F)c1
InChIInChI=1S/C16H16FN/c1-18(2)15-11-10-14(16(17)12-15)9-8-13-6-4-3-5-7-13/h3-12H,1-2H3/b9-8+
InChIKeyHKGVCHLCVJODES-CMDGGOBGSA-N
MW241.31 g/mol
LogP4.06
Rot. Bonds3

About 3-fluoro-N,N-dimethyl-4-[(E)-2-phenylethenyl]aniline

3-fluoro-N,N-dimethyl-4-[(E)-2-phenylethenyl]aniline (PubChem CID 21116999) has the molecular formula C16H16FN and a molecular weight of 241.31 g/mol. Its IUPAC name is 3-fluoro-N,N-dimethyl-4-[(E)-2-phenylethenyl]aniline.

Molecular Properties

Compound Name3-fluoro-N,N-dimethyl-4-[(E)-2-phenylethenyl]aniline
PubChem CID21116999
Molecular FormulaC16H16FN
Molecular Weight241.31 g/mol
Exact Mass241.13
IUPAC Name3-fluoro-N,N-dimethyl-4-[(E)-2-phenylethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2ccccc2)c(F)c1
InChIInChI=1S/C16H16FN/c1-18(2)15-11-10-14(16(17)12-15)9-8-13-6-4-3-5-7-13/h3-12H,1-2H3/b9-8+
InChIKeyHKGVCHLCVJODES-CMDGGOBGSA-N
XLogP4.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 54.06
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': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N,N-dimethyl-4-[(E)-2-phenylethenyl]aniline?
The IUPAC name of 3-fluoro-N,N-dimethyl-4-[(E)-2-phenylethenyl]aniline (CID 21116999) is 3-fluoro-N,N-dimethyl-4-[(E)-2-phenylethenyl]aniline.
What is the SMILES notation for 3-fluoro-N,N-dimethyl-4-[(E)-2-phenylethenyl]aniline?
The canonical SMILES for 3-fluoro-N,N-dimethyl-4-[(E)-2-phenylethenyl]aniline is CN(C)c1ccc(/C=C/c2ccccc2)c(F)c1.
What is the InChIKey of 3-fluoro-N,N-dimethyl-4-[(E)-2-phenylethenyl]aniline?
The InChIKey is HKGVCHLCVJODES-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H16FN/c1-18(2)15-11-10-14(16(17)12-15)9-8-13-6-4-3-5-7-13/h3-12H,1-2H3/b9-8+.
What are the key properties of 3-fluoro-N,N-dimethyl-4-[(E)-2-phenylethenyl]aniline?
3-fluoro-N,N-dimethyl-4-[(E)-2-phenylethenyl]aniline has a molecular weight of 241.31 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N,N-dimethyl-4-[(E)-2-phenylethenyl]aniline is sourced from PubChem (CID 21116999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).