3-chloro-N-[2-(2,5-dimethylphenoxy)ethyl]-4-fluoroaniline

C16H17ClFNO — CID 54798350

IUPAC3-chloro-N-[2-(2,5-dimethylphenoxy)ethyl]-4-fluoroaniline
SMILESCc1ccc(C)c(OCCNc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C16H17ClFNO/c1-11-3-4-12(2)16(9-11)20-8-7-19-13-5-6-15(18)14(17)10-13/h3-6,9-10,19H,7-8H2,1-2H3
InChIKeyKWQJXIQENJEIQK-UHFFFAOYSA-N
MW293.77 g/mol
LogP4.59
Rot. Bonds5

About 3-chloro-N-[2-(2,5-dimethylphenoxy)ethyl]-4-fluoroaniline

3-chloro-N-[2-(2,5-dimethylphenoxy)ethyl]-4-fluoroaniline (PubChem CID 54798350) has the molecular formula C16H17ClFNO and a molecular weight of 293.77 g/mol. Its IUPAC name is 3-chloro-N-[2-(2,5-dimethylphenoxy)ethyl]-4-fluoroaniline.

Molecular Properties

Compound Name3-chloro-N-[2-(2,5-dimethylphenoxy)ethyl]-4-fluoroaniline
PubChem CID54798350
Molecular FormulaC16H17ClFNO
Molecular Weight293.77 g/mol
Exact Mass293.10
IUPAC Name3-chloro-N-[2-(2,5-dimethylphenoxy)ethyl]-4-fluoroaniline
SMILESCc1ccc(C)c(OCCNc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C16H17ClFNO/c1-11-3-4-12(2)16(9-11)20-8-7-19-13-5-6-15(18)14(17)10-13/h3-6,9-10,19H,7-8H2,1-2H3
InChIKeyKWQJXIQENJEIQK-UHFFFAOYSA-N
XLogP4.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-methylaniline
CID 55195145
3-chloro-N-[2-(2,5-dimethylphenoxy)propyl]-4-fluoroaniline
CID 46736235
3-chloro-N-[4-(2,4-dichlorophenoxy)butyl]-4-fluoroaniline
CID 54798338
3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-4-fluoroaniline
CID 54798275
3-chloro-4-methyl-N-[2-(2-methylphenoxy)ethyl]aniline
CID 54797567
N-[2-(2-chloro-5-methylphenoxy)ethyl]-3-fluoroaniline
CID 63516051
N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylaniline
CID 54796172
N-[3-(2-chloro-5-methylphenoxy)propyl]aniline
CID 62597720
N-[2-(2,5-dimethylphenoxy)ethyl]-2-fluoroaniline
CID 54798286
3-chloro-N-[2-(2,4-dichlorophenoxy)ethyl]-4-methoxyaniline
CID 54798735
3-chloro-4-fluoro-N-(2-phenoxyethyl)aniline
CID 39365277
1-(3-chloro-4-fluorophenyl)-3-[2-(2-methoxy-4-methylphenoxy)ethyl]urea
CID 112975360

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(2,5-dimethylphenoxy)ethyl]-4-fluoroaniline?
The IUPAC name of 3-chloro-N-[2-(2,5-dimethylphenoxy)ethyl]-4-fluoroaniline (CID 54798350) is 3-chloro-N-[2-(2,5-dimethylphenoxy)ethyl]-4-fluoroaniline.
What is the SMILES notation for 3-chloro-N-[2-(2,5-dimethylphenoxy)ethyl]-4-fluoroaniline?
The canonical SMILES for 3-chloro-N-[2-(2,5-dimethylphenoxy)ethyl]-4-fluoroaniline is Cc1ccc(C)c(OCCNc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[2-(2,5-dimethylphenoxy)ethyl]-4-fluoroaniline?
The InChIKey is KWQJXIQENJEIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO/c1-11-3-4-12(2)16(9-11)20-8-7-19-13-5-6-15(18)14(17)10-13/h3-6,9-10,19H,7-8H2,1-2H3.
What are the key properties of 3-chloro-N-[2-(2,5-dimethylphenoxy)ethyl]-4-fluoroaniline?
3-chloro-N-[2-(2,5-dimethylphenoxy)ethyl]-4-fluoroaniline has a molecular weight of 293.77 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(2,5-dimethylphenoxy)ethyl]-4-fluoroaniline is sourced from PubChem (CID 54798350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).