N-[1-(3-chloro-4-fluorophenyl)ethyl]-3,4-dimethoxyaniline

C16H17ClFNO2 — CID 43108298

IUPACN-[1-(3-chloro-4-fluorophenyl)ethyl]-3,4-dimethoxyaniline
SMILESCOc1ccc(NC(C)c2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C16H17ClFNO2/c1-10(11-4-6-14(18)13(17)8-11)19-12-5-7-15(20-2)16(9-12)21-3/h4-10,19H,1-3H3
InChIKeyXXJIMEWOJHPHAJ-UHFFFAOYSA-N
MW309.77 g/mol
LogP4.67
Rot. Bonds5

About N-[1-(3-chloro-4-fluorophenyl)ethyl]-3,4-dimethoxyaniline

N-[1-(3-chloro-4-fluorophenyl)ethyl]-3,4-dimethoxyaniline (PubChem CID 43108298) has the molecular formula C16H17ClFNO2 and a molecular weight of 309.77 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)ethyl]-3,4-dimethoxyaniline.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-3,4-dimethoxyaniline
PubChem CID43108298
Molecular FormulaC16H17ClFNO2
Molecular Weight309.77 g/mol
Exact Mass309.09
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-3,4-dimethoxyaniline
SMILESCOc1ccc(NC(C)c2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C16H17ClFNO2/c1-10(11-4-6-14(18)13(17)8-11)19-12-5-7-15(20-2)16(9-12)21-3/h4-10,19H,1-3H3
InChIKeyXXJIMEWOJHPHAJ-UHFFFAOYSA-N
XLogP4.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methoxyaniline
CID 43100313
5-[1-(3-chloro-4-fluorophenyl)ethylamino]-2-methoxyphenol
CID 43743616
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-chloro-4-fluoroaniline
CID 43772388
N-[1-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxyaniline
CID 46021712
N-[1-(4-chlorophenyl)ethyl]-4-fluoro-3-methoxyaniline
CID 114837677
3,4-dichloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline
CID 43104722
N-[1-(3,4-difluorophenyl)ethyl]-4-fluoro-3-methoxyaniline
CID 114838632
3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylaniline
CID 43107503
3-chloro-N-[1-(3,4-dichlorophenyl)ethyl]-4-methoxyaniline
CID 43101909
N-[1-(3-chlorophenyl)ethyl]-4-fluoro-3-methoxyaniline
CID 114838027
N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-fluoro-2-methoxyaniline
CID 61221357
1-(3-chloro-4-fluorophenyl)-N-methoxyethanamine
CID 78968847

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-3,4-dimethoxyaniline?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-3,4-dimethoxyaniline (CID 43108298) is N-[1-(3-chloro-4-fluorophenyl)ethyl]-3,4-dimethoxyaniline.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)ethyl]-3,4-dimethoxyaniline?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)ethyl]-3,4-dimethoxyaniline is COc1ccc(NC(C)c2ccc(F)c(Cl)c2)cc1OC.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)ethyl]-3,4-dimethoxyaniline?
The InChIKey is XXJIMEWOJHPHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO2/c1-10(11-4-6-14(18)13(17)8-11)19-12-5-7-15(20-2)16(9-12)21-3/h4-10,19H,1-3H3.
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)ethyl]-3,4-dimethoxyaniline?
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3,4-dimethoxyaniline has a molecular weight of 309.77 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)ethyl]-3,4-dimethoxyaniline is sourced from PubChem (CID 43108298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).