N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,5-dimethylaniline

C16H16Cl2FN — CID 43545101

IUPACN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,5-dimethylaniline
SMILESCc1ccc(C)c(NC(C)c2c(Cl)ccc(F)c2Cl)c1
InChIInChI=1S/C16H16Cl2FN/c1-9-4-5-10(2)14(8-9)20-11(3)15-12(17)6-7-13(19)16(15)18/h4-8,11,20H,1-3H3
InChIKeyIHIRQVZABRXZKV-UHFFFAOYSA-N
MW312.22 g/mol
LogP5.92
Rot. Bonds3

About N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,5-dimethylaniline

N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,5-dimethylaniline (PubChem CID 43545101) has the molecular formula C16H16Cl2FN and a molecular weight of 312.22 g/mol. Its IUPAC name is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,5-dimethylaniline.

Molecular Properties

Compound NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,5-dimethylaniline
PubChem CID43545101
Molecular FormulaC16H16Cl2FN
Molecular Weight312.22 g/mol
Exact Mass311.06
IUPAC NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,5-dimethylaniline
SMILESCc1ccc(C)c(NC(C)c2c(Cl)ccc(F)c2Cl)c1
InChIInChI=1S/C16H16Cl2FN/c1-9-4-5-10(2)14(8-9)20-11(3)15-12(17)6-7-13(19)16(15)18/h4-8,11,20H,1-3H3
InChIKeyIHIRQVZABRXZKV-UHFFFAOYSA-N
XLogP5.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.22
LogP ≤ 55.92
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
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methoxy-5-methylaniline
CID 43545055
4-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-fluoroaniline
CID 43716586
N-[1-(2,6-difluorophenyl)ethyl]-2,5-dimethylaniline
CID 43110826
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-4-fluoro-3-methylaniline
CID 63476345
3-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methylaniline
CID 43545032
3,5-dichloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]aniline
CID 43545046
3-chloro-4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzonitrile
CID 107807600
2,6-dichloro-4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]phenol
CID 107679459
[2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]phenyl]methanol
CID 43743261
5-chloro-2-methyl-N-[1-(4-methylphenyl)ethyl]aniline
CID 43102806
2-chloro-N-[1-(2,4-difluorophenyl)ethyl]-5-methylaniline
CID 107631161

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,5-dimethylaniline?
The IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,5-dimethylaniline (CID 43545101) is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,5-dimethylaniline.
What is the SMILES notation for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,5-dimethylaniline?
The canonical SMILES for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,5-dimethylaniline is Cc1ccc(C)c(NC(C)c2c(Cl)ccc(F)c2Cl)c1.
What is the InChIKey of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,5-dimethylaniline?
The InChIKey is IHIRQVZABRXZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2FN/c1-9-4-5-10(2)14(8-9)20-11(3)15-12(17)6-7-13(19)16(15)18/h4-8,11,20H,1-3H3.
What are the key properties of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,5-dimethylaniline?
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,5-dimethylaniline has a molecular weight of 312.22 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,5-dimethylaniline is sourced from PubChem (CID 43545101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).