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

C16H16Cl2FNO — CID 43545055

IUPACN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methoxy-5-methylaniline
SMILESCOc1ccc(C)cc1NC(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C16H16Cl2FNO/c1-9-4-7-14(21-3)13(8-9)20-10(2)15-11(17)5-6-12(19)16(15)18/h4-8,10,20H,1-3H3
InChIKeyAYYLFVHQWADJEV-UHFFFAOYSA-N
MW328.21 g/mol
LogP5.62
Rot. Bonds4

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

N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methoxy-5-methylaniline (PubChem CID 43545055) has the molecular formula C16H16Cl2FNO and a molecular weight of 328.21 g/mol. Its IUPAC name is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methoxy-5-methylaniline.

Molecular Properties

Compound NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methoxy-5-methylaniline
PubChem CID43545055
Molecular FormulaC16H16Cl2FNO
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methoxy-5-methylaniline
SMILESCOc1ccc(C)cc1NC(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C16H16Cl2FNO/c1-9-4-7-14(21-3)13(8-9)20-10(2)15-11(17)5-6-12(19)16(15)18/h4-8,10,20H,1-3H3
InChIKeyAYYLFVHQWADJEV-UHFFFAOYSA-N
XLogP5.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.21
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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]-2,5-dimethylaniline
CID 43545101
N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methoxy-5-methylaniline
CID 43761125
4-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-fluoroaniline
CID 43716586
5-chloro-2-fluoro-N-[1-(2-methoxy-5-methylphenyl)ethyl]aniline
CID 43438309
3-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methylaniline
CID 43545032
5-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-2-methoxyaniline
CID 43106131
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
5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxyaniline
CID 43110360
3-chloro-4-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzonitrile
CID 107807600
N-[1-(4-chloro-3-fluorophenyl)ethyl]-2,5-dimethoxyaniline
CID 83058969

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methoxy-5-methylaniline?
The IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methoxy-5-methylaniline (CID 43545055) is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methoxy-5-methylaniline.
What is the SMILES notation for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methoxy-5-methylaniline?
The canonical SMILES for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methoxy-5-methylaniline is COc1ccc(C)cc1NC(C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methoxy-5-methylaniline?
The InChIKey is AYYLFVHQWADJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2FNO/c1-9-4-7-14(21-3)13(8-9)20-10(2)15-11(17)5-6-12(19)16(15)18/h4-8,10,20H,1-3H3.
What are the key properties of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methoxy-5-methylaniline?
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methoxy-5-methylaniline has a molecular weight of 328.21 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methoxy-5-methylaniline is sourced from PubChem (CID 43545055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).