3-(2-chloro-4-fluorophenoxy)-5-methylaniline

C13H11ClFNO — CID 112648439

IUPAC3-(2-chloro-4-fluorophenoxy)-5-methylaniline
SMILESCc1cc(N)cc(Oc2ccc(F)cc2Cl)c1
InChIInChI=1S/C13H11ClFNO/c1-8-4-10(16)7-11(5-8)17-13-3-2-9(15)6-12(13)14/h2-7H,16H2,1H3
InChIKeyOOLRKJMQBNTDOP-UHFFFAOYSA-N
MW251.69 g/mol
LogP4.16
Rot. Bonds2

About 3-(2-chloro-4-fluorophenoxy)-5-methylaniline

3-(2-chloro-4-fluorophenoxy)-5-methylaniline (PubChem CID 112648439) has the molecular formula C13H11ClFNO and a molecular weight of 251.69 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenoxy)-5-methylaniline.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenoxy)-5-methylaniline
PubChem CID112648439
Molecular FormulaC13H11ClFNO
Molecular Weight251.69 g/mol
Exact Mass251.05
IUPAC Name3-(2-chloro-4-fluorophenoxy)-5-methylaniline
SMILESCc1cc(N)cc(Oc2ccc(F)cc2Cl)c1
InChIInChI=1S/C13H11ClFNO/c1-8-4-10(16)7-11(5-8)17-13-3-2-9(15)6-12(13)14/h2-7H,16H2,1H3
InChIKeyOOLRKJMQBNTDOP-UHFFFAOYSA-N
XLogP4.16
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.69
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-chloro-4-fluorophenoxy)-5-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,5-dimethylphenoxy)-4-fluoroaniline
CID 62377840
3-(4-chloro-2-methylphenoxy)-5-methylaniline
CID 112648317
4-(2-chloro-4-fluorophenoxy)-3,5-difluoroaniline
CID 54902948
3-(3,5-difluorophenoxy)-5-methylaniline
CID 112648476
4-(2-chloro-4-fluorophenoxy)-3-(4-fluorophenoxy)aniline
CID 139337332
4-(2-chloro-4-fluorophenoxy)-2-ethoxyaniline
CID 63676750
3-chloro-4-(3,5-dimethylphenoxy)benzenesulfonamide
CID 61373703
3-(3,5-dichlorophenoxy)-5-methylaniline
CID 112648434
3-(2-ethylphenoxy)-5-methylaniline
CID 112648419
3-chloro-4-(3,5-dimethylphenoxy)benzenesulfonyl chloride
CID 61372963
3-N-(2-chloro-4-fluorophenyl)-5-methylbenzene-1,3-diamine
CID 112647082
(1S)-1-[3-chloro-4-(3,5-dimethylphenoxy)phenyl]ethanol
CID 55183054

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenoxy)-5-methylaniline?
The IUPAC name of 3-(2-chloro-4-fluorophenoxy)-5-methylaniline (CID 112648439) is 3-(2-chloro-4-fluorophenoxy)-5-methylaniline.
What is the SMILES notation for 3-(2-chloro-4-fluorophenoxy)-5-methylaniline?
The canonical SMILES for 3-(2-chloro-4-fluorophenoxy)-5-methylaniline is Cc1cc(N)cc(Oc2ccc(F)cc2Cl)c1.
What is the InChIKey of 3-(2-chloro-4-fluorophenoxy)-5-methylaniline?
The InChIKey is OOLRKJMQBNTDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO/c1-8-4-10(16)7-11(5-8)17-13-3-2-9(15)6-12(13)14/h2-7H,16H2,1H3.
What are the key properties of 3-(2-chloro-4-fluorophenoxy)-5-methylaniline?
3-(2-chloro-4-fluorophenoxy)-5-methylaniline has a molecular weight of 251.69 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenoxy)-5-methylaniline is sourced from PubChem (CID 112648439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).