3,5-dichloro-4-fluoro-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline

C17H18Cl2FN — CID 107572520

IUPAC3,5-dichloro-4-fluoro-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline
SMILESCc1cc(C)c(C(C)Nc2cc(Cl)c(F)c(Cl)c2)cc1C
InChIInChI=1S/C17H18Cl2FN/c1-9-5-11(3)14(6-10(9)2)12(4)21-13-7-15(18)17(20)16(19)8-13/h5-8,12,21H,1-4H3
InChIKeyJQCVFYFFCUJALU-UHFFFAOYSA-N
MW326.24 g/mol
LogP6.23
Rot. Bonds3

About 3,5-dichloro-4-fluoro-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline

3,5-dichloro-4-fluoro-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline (PubChem CID 107572520) has the molecular formula C17H18Cl2FN and a molecular weight of 326.24 g/mol. Its IUPAC name is 3,5-dichloro-4-fluoro-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline.

Molecular Properties

Compound Name3,5-dichloro-4-fluoro-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline
PubChem CID107572520
Molecular FormulaC17H18Cl2FN
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name3,5-dichloro-4-fluoro-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline
SMILESCc1cc(C)c(C(C)Nc2cc(Cl)c(F)c(Cl)c2)cc1C
InChIInChI=1S/C17H18Cl2FN/c1-9-5-11(3)14(6-10(9)2)12(4)21-13-7-15(18)17(20)16(19)8-13/h5-8,12,21H,1-4H3
InChIKeyJQCVFYFFCUJALU-UHFFFAOYSA-N
XLogP6.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.24
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[1-(3,5-dichloro-4-fluoroanilino)ethyl]benzene-1,3-diol
CID 107572336
3,5-dichloro-N-[1-(2,6-difluorophenyl)ethyl]-4-fluoroaniline
CID 107572509
[(1S)-1-(2,4,5-trimethylphenyl)ethyl]hydrazine
CID 96656268
3,5-dichloro-4-fluoro-N-(1-thiophen-3-ylethyl)aniline
CID 107572860
N-[1-(3-bromo-4-fluorophenyl)ethyl]-3,5-dichloro-4-fluoroaniline
CID 107572700
4-propyl-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline
CID 43099731
3,5-dichloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline
CID 107572802
3,5-dichloro-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-fluoroaniline
CID 107572608
3-methoxy-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline
CID 43101704
N-[1-(2,5-dimethylphenyl)ethyl]-3,5-difluoroaniline
CID 43097532
2-methyl-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline
CID 43110111
3,5-dichloro-4-fluoro-N-methylaniline
CID 103579814

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-fluoro-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline?
The IUPAC name of 3,5-dichloro-4-fluoro-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline (CID 107572520) is 3,5-dichloro-4-fluoro-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline.
What is the SMILES notation for 3,5-dichloro-4-fluoro-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline?
The canonical SMILES for 3,5-dichloro-4-fluoro-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline is Cc1cc(C)c(C(C)Nc2cc(Cl)c(F)c(Cl)c2)cc1C.
What is the InChIKey of 3,5-dichloro-4-fluoro-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline?
The InChIKey is JQCVFYFFCUJALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2FN/c1-9-5-11(3)14(6-10(9)2)12(4)21-13-7-15(18)17(20)16(19)8-13/h5-8,12,21H,1-4H3.
What are the key properties of 3,5-dichloro-4-fluoro-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline?
3,5-dichloro-4-fluoro-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline has a molecular weight of 326.24 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-fluoro-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline is sourced from PubChem (CID 107572520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).