4-chloro-N-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-3-fluoroaniline

C24H27ClFN — CID 127030170

IUPAC4-chloro-N-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-3-fluoroaniline
SMILESC=C[C@@](C)(/C=C/c1ccc(Nc2ccc(Cl)c(F)c2)cc1)CCC=C(C)C
InChIInChI=1S/C24H27ClFN/c1-5-24(4,15-6-7-18(2)3)16-14-19-8-10-20(11-9-19)27-21-12-13-22(25)23(26)17-21/h5,7-14,16-17,27H,1,6,15H2,2-4H3/b16-14+/t24-/m1/s1
InChIKeyCUTKIZNVBCUDTD-FTXPHJNYSA-N
MW383.94 g/mol
LogP8.17
Rot. Bonds8

About 4-chloro-N-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-3-fluoroaniline

4-chloro-N-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-3-fluoroaniline (PubChem CID 127030170) has the molecular formula C24H27ClFN and a molecular weight of 383.94 g/mol. Its IUPAC name is 4-chloro-N-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-chloro-N-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-3-fluoroaniline
PubChem CID127030170
Molecular FormulaC24H27ClFN
Molecular Weight383.94 g/mol
Exact Mass383.18
IUPAC Name4-chloro-N-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-3-fluoroaniline
SMILESC=C[C@@](C)(/C=C/c1ccc(Nc2ccc(Cl)c(F)c2)cc1)CCC=C(C)C
InChIInChI=1S/C24H27ClFN/c1-5-24(4,15-6-7-18(2)3)16-14-19-8-10-20(11-9-19)27-21-12-13-22(25)23(26)17-21/h5,7-14,16-17,27H,1,6,15H2,2-4H3/b16-14+/t24-/m1/s1
InChIKeyCUTKIZNVBCUDTD-FTXPHJNYSA-N
XLogP8.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.94
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-3-fluoroaniline with MolForge

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Related Compounds

N-benzyl-4-chloroaniline
CID 76281
(E)-4-(2-chloro-6-fluorostyryl)-N-methylaniline
CID 57521314
N-(4-Chlorophenyl)-4-methylbenzylamine
CID 292568
MAT2A inhibitor 4
CID 60141313
N-Alpha-(4-chlorophenyl)-N4,N4-dimethyltoluene-alpha,4-diamine
CID 292416
(3-Chloro-4-fluoro-phenyl)-(2-fluoro-benzyl)-amine
CID 834562
N-[4-chloro-3-(trifluoromethyl)phenyl]-2,4,6-trimethylaniline
CID 124203912
N-(3-chloro-2-methylphenyl)-2,4,6-trimethylaniline
CID 127044543
4-Chloro-N-(2-fluorobenzyl)aniline
CID 834588
4-[(4-chloroanilino)methyl]-N,N-diethylaniline
CID 834671
N-[(2-chlorophenyl)methyl]-4-fluoroaniline
CID 18778388
N-(3-chloro-4-fluorophenyl)-2,4,6-trimethylaniline
CID 127043186

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-3-fluoroaniline?
The IUPAC name of 4-chloro-N-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-3-fluoroaniline (CID 127030170) is 4-chloro-N-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-3-fluoroaniline.
What is the SMILES notation for 4-chloro-N-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-3-fluoroaniline?
The canonical SMILES for 4-chloro-N-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-3-fluoroaniline is C=C[C@@](C)(/C=C/c1ccc(Nc2ccc(Cl)c(F)c2)cc1)CCC=C(C)C.
What is the InChIKey of 4-chloro-N-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-3-fluoroaniline?
The InChIKey is CUTKIZNVBCUDTD-FTXPHJNYSA-N. The full InChI is InChI=1S/C24H27ClFN/c1-5-24(4,15-6-7-18(2)3)16-14-19-8-10-20(11-9-19)27-21-12-13-22(25)23(26)17-21/h5,7-14,16-17,27H,1,6,15H2,2-4H3/b16-14+/t24-/m1/s1.
What are the key properties of 4-chloro-N-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-3-fluoroaniline?
4-chloro-N-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-3-fluoroaniline has a molecular weight of 383.94 g/mol, XLogP of 8.17, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenyl]-3-fluoroaniline is sourced from PubChem (CID 127030170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).