3-chloro-4-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline

C13H8Cl4FN — CID 43772414

IUPAC3-chloro-4-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline
SMILESFc1ccc(NCc2c(Cl)ccc(Cl)c2Cl)cc1Cl
InChIInChI=1S/C13H8Cl4FN/c14-9-2-3-10(15)13(17)8(9)6-19-7-1-4-12(18)11(16)5-7/h1-5,19H,6H2
InChIKeySGRDLQGFOUCSTP-UHFFFAOYSA-N
MW339.02 g/mol
LogP6.05
Rot. Bonds3

About 3-chloro-4-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline

3-chloro-4-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline (PubChem CID 43772414) has the molecular formula C13H8Cl4FN and a molecular weight of 339.02 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline
PubChem CID43772414
Molecular FormulaC13H8Cl4FN
Molecular Weight339.02 g/mol
Exact Mass336.94
IUPAC Name3-chloro-4-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline
SMILESFc1ccc(NCc2c(Cl)ccc(Cl)c2Cl)cc1Cl
InChIInChI=1S/C13H8Cl4FN/c14-9-2-3-10(15)13(17)8(9)6-19-7-1-4-12(18)11(16)5-7/h1-5,19H,6H2
InChIKeySGRDLQGFOUCSTP-UHFFFAOYSA-N
XLogP6.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.02
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-nitro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43785712
3-chloro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43762080
3-chloro-N-[(2-chloro-5-fluorophenyl)methyl]-4-fluoroaniline
CID 102615901
4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroaniline
CID 81145480
2-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43763353
3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoroaniline
CID 28878881
4-[(2,3,6-trichlorophenyl)methylamino]benzonitrile
CID 43763783
4-bromo-2,5-difluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 107609889
4-[(3-chloro-4-fluoroanilino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 20914661
3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline
CID 83085930
2-[(3-chloro-4-fluoroanilino)methyl]thiophen-3-amine
CID 66387522
3-chloro-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline
CID 43662509

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline?
The IUPAC name of 3-chloro-4-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline (CID 43772414) is 3-chloro-4-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline is Fc1ccc(NCc2c(Cl)ccc(Cl)c2Cl)cc1Cl.
What is the InChIKey of 3-chloro-4-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline?
The InChIKey is SGRDLQGFOUCSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl4FN/c14-9-2-3-10(15)13(17)8(9)6-19-7-1-4-12(18)11(16)5-7/h1-5,19H,6H2.
What are the key properties of 3-chloro-4-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline?
3-chloro-4-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline has a molecular weight of 339.02 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline is sourced from PubChem (CID 43772414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).