2,4,6-trichloro-N-[(2-chloro-3-fluorophenyl)methyl]aniline

C13H8Cl4FN — CID 112651817

IUPAC2,4,6-trichloro-N-[(2-chloro-3-fluorophenyl)methyl]aniline
SMILESFc1cccc(CNc2c(Cl)cc(Cl)cc2Cl)c1Cl
InChIInChI=1S/C13H8Cl4FN/c14-8-4-9(15)13(10(16)5-8)19-6-7-2-1-3-11(18)12(7)17/h1-5,19H,6H2
InChIKeyHKTKWCGWWDBUFY-UHFFFAOYSA-N
MW339.02 g/mol
LogP6.05
Rot. Bonds3

About 2,4,6-trichloro-N-[(2-chloro-3-fluorophenyl)methyl]aniline

2,4,6-trichloro-N-[(2-chloro-3-fluorophenyl)methyl]aniline (PubChem CID 112651817) has the molecular formula C13H8Cl4FN and a molecular weight of 339.02 g/mol. Its IUPAC name is 2,4,6-trichloro-N-[(2-chloro-3-fluorophenyl)methyl]aniline.

Molecular Properties

Compound Name2,4,6-trichloro-N-[(2-chloro-3-fluorophenyl)methyl]aniline
PubChem CID112651817
Molecular FormulaC13H8Cl4FN
Molecular Weight339.02 g/mol
Exact Mass336.94
IUPAC Name2,4,6-trichloro-N-[(2-chloro-3-fluorophenyl)methyl]aniline
SMILESFc1cccc(CNc2c(Cl)cc(Cl)cc2Cl)c1Cl
InChIInChI=1S/C13H8Cl4FN/c14-8-4-9(15)13(10(16)5-8)19-6-7-2-1-3-11(18)12(7)17/h1-5,19H,6H2
InChIKeyHKTKWCGWWDBUFY-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

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Related Compounds

2,4,6-trichloro-N-[(3-chloro-2-fluorophenyl)methyl]aniline
CID 114487265
2,4,6-trichloro-N-[(2,6-difluorophenyl)methyl]aniline
CID 28992578
N-[(2-chloro-3-fluorophenyl)methyl]-3,4-difluoroaniline
CID 112651786
N-[(2-chloro-3-fluorophenyl)methyl]-2,5-difluoroaniline
CID 112651771
2,6-dichloro-N-[(2-fluorophenyl)methyl]aniline
CID 65469329
2-chloro-N-[(2-chloro-3-fluorophenyl)methyl]-5-methylaniline
CID 107634827
(2-chloro-3-fluorophenyl)methylhydrazine
CID 81453607
2-chloro-N-[(2-chloro-3-fluorophenyl)methyl]-5-(trifluoromethyl)aniline
CID 115982770
2-bromo-N-[(2,4-dichlorophenyl)methyl]-6-fluoroaniline
CID 107597860
2-chloro-6-[(2,6-dichloro-4-fluoroanilino)methyl]phenol
CID 112607220
4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-2,6-difluoroaniline
CID 114487594
N-[(2-chloro-3-fluorophenyl)methyl]thiophen-3-amine
CID 112652146

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trichloro-N-[(2-chloro-3-fluorophenyl)methyl]aniline?
The IUPAC name of 2,4,6-trichloro-N-[(2-chloro-3-fluorophenyl)methyl]aniline (CID 112651817) is 2,4,6-trichloro-N-[(2-chloro-3-fluorophenyl)methyl]aniline.
What is the SMILES notation for 2,4,6-trichloro-N-[(2-chloro-3-fluorophenyl)methyl]aniline?
The canonical SMILES for 2,4,6-trichloro-N-[(2-chloro-3-fluorophenyl)methyl]aniline is Fc1cccc(CNc2c(Cl)cc(Cl)cc2Cl)c1Cl.
What is the InChIKey of 2,4,6-trichloro-N-[(2-chloro-3-fluorophenyl)methyl]aniline?
The InChIKey is HKTKWCGWWDBUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl4FN/c14-8-4-9(15)13(10(16)5-8)19-6-7-2-1-3-11(18)12(7)17/h1-5,19H,6H2.
What are the key properties of 2,4,6-trichloro-N-[(2-chloro-3-fluorophenyl)methyl]aniline?
2,4,6-trichloro-N-[(2-chloro-3-fluorophenyl)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 2,4,6-trichloro-N-[(2-chloro-3-fluorophenyl)methyl]aniline is sourced from PubChem (CID 112651817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).