5-[4-(4-chlorophenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline

C26H27ClFN — CID 70413191

IUPAC5-[4-(4-chlorophenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline
SMILESC=CC(CC)(CCCc1ccc(F)c(Nc2ccccc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C26H27ClFN/c1-3-26(4-2,21-13-15-22(27)16-14-21)18-8-9-20-12-17-24(28)25(19-20)29-23-10-6-5-7-11-23/h3,5-7,10-17,19,29H,1,4,8-9,18H2,2H3
InChIKeySHJPZFPTISNBPZ-UHFFFAOYSA-N
MW407.96 g/mol
LogP8.08
Rot. Bonds9

About 5-[4-(4-chlorophenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline

5-[4-(4-chlorophenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline (PubChem CID 70413191) has the molecular formula C26H27ClFN and a molecular weight of 407.96 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline
PubChem CID70413191
Molecular FormulaC26H27ClFN
Molecular Weight407.96 g/mol
Exact Mass407.18
IUPAC Name5-[4-(4-chlorophenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline
SMILESC=CC(CC)(CCCc1ccc(F)c(Nc2ccccc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C26H27ClFN/c1-3-26(4-2,21-13-15-22(27)16-14-21)18-8-9-20-12-17-24(28)25(19-20)29-23-10-6-5-7-11-23/h3,5-7,10-17,19,29H,1,4,8-9,18H2,2H3
InChIKeySHJPZFPTISNBPZ-UHFFFAOYSA-N
XLogP8.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.96
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline?
The IUPAC name of 5-[4-(4-chlorophenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline (CID 70413191) is 5-[4-(4-chlorophenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline.
What is the SMILES notation for 5-[4-(4-chlorophenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline?
The canonical SMILES for 5-[4-(4-chlorophenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline is C=CC(CC)(CCCc1ccc(F)c(Nc2ccccc2)c1)c1ccc(Cl)cc1.
What is the InChIKey of 5-[4-(4-chlorophenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline?
The InChIKey is SHJPZFPTISNBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN/c1-3-26(4-2,21-13-15-22(27)16-14-21)18-8-9-20-12-17-24(28)25(19-20)29-23-10-6-5-7-11-23/h3,5-7,10-17,19,29H,1,4,8-9,18H2,2H3.
What are the key properties of 5-[4-(4-chlorophenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline?
5-[4-(4-chlorophenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline has a molecular weight of 407.96 g/mol, XLogP of 8.08, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline is sourced from PubChem (CID 70413191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).