3-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methylaniline

C15H13Cl3FN — CID 43545032

IUPAC3-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methylaniline
SMILESCc1c(Cl)cccc1NC(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C15H13Cl3FN/c1-8-10(16)4-3-5-13(8)20-9(2)14-11(17)6-7-12(19)15(14)18/h3-7,9,20H,1-2H3
InChIKeyYZMKKEYZYMYAGC-UHFFFAOYSA-N
MW332.63 g/mol
LogP6.27
Rot. Bonds3

About 3-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methylaniline

3-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methylaniline (PubChem CID 43545032) has the molecular formula C15H13Cl3FN and a molecular weight of 332.63 g/mol. Its IUPAC name is 3-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methylaniline
PubChem CID43545032
Molecular FormulaC15H13Cl3FN
Molecular Weight332.63 g/mol
Exact Mass331.01
IUPAC Name3-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methylaniline
SMILESCc1c(Cl)cccc1NC(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C15H13Cl3FN/c1-8-10(16)4-3-5-13(8)20-9(2)14-11(17)6-7-12(19)15(14)18/h3-7,9,20H,1-2H3
InChIKeyYZMKKEYZYMYAGC-UHFFFAOYSA-N
XLogP6.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.63
LogP ≤ 56.27
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

2-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-methylaniline
CID 107631308
4-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-fluoroaniline
CID 43716586
[2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]phenyl]methanol
CID 43743261
3-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-2-methylaniline
CID 43095344
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,5-dimethylaniline
CID 43545101
3,5-dichloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]aniline
CID 43545046
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-4-fluoro-3-methylaniline
CID 63476345
2-chloro-N-[1-(2,6-difluorophenyl)ethyl]aniline
CID 43111468
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methoxy-5-methylaniline
CID 43545055
3-chloro-4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzonitrile
CID 107807600
3-chloro-2-methyl-N-[1-(2-methylphenyl)ethyl]aniline
CID 43096271
2,6-dichloro-4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]phenol
CID 107679459

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methylaniline?
The IUPAC name of 3-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methylaniline (CID 43545032) is 3-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methylaniline.
What is the SMILES notation for 3-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methylaniline?
The canonical SMILES for 3-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methylaniline is Cc1c(Cl)cccc1NC(C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methylaniline?
The InChIKey is YZMKKEYZYMYAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl3FN/c1-8-10(16)4-3-5-13(8)20-9(2)14-11(17)6-7-12(19)15(14)18/h3-7,9,20H,1-2H3.
What are the key properties of 3-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methylaniline?
3-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methylaniline has a molecular weight of 332.63 g/mol, XLogP of 6.27, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methylaniline is sourced from PubChem (CID 43545032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).