3-[(2-chloro-3-fluorophenyl)methoxy]-4-methylaniline

C14H13ClFNO — CID 112651672

IUPAC3-[(2-chloro-3-fluorophenyl)methoxy]-4-methylaniline
SMILESCc1ccc(N)cc1OCc1cccc(F)c1Cl
InChIInChI=1S/C14H13ClFNO/c1-9-5-6-11(17)7-13(9)18-8-10-3-2-4-12(16)14(10)15/h2-7H,8,17H2,1H3
InChIKeyGWDHVFRNIDGHIO-UHFFFAOYSA-N
MW265.72 g/mol
LogP3.95
Rot. Bonds3

About 3-[(2-chloro-3-fluorophenyl)methoxy]-4-methylaniline

3-[(2-chloro-3-fluorophenyl)methoxy]-4-methylaniline (PubChem CID 112651672) has the molecular formula C14H13ClFNO and a molecular weight of 265.72 g/mol. Its IUPAC name is 3-[(2-chloro-3-fluorophenyl)methoxy]-4-methylaniline.

Molecular Properties

Compound Name3-[(2-chloro-3-fluorophenyl)methoxy]-4-methylaniline
PubChem CID112651672
Molecular FormulaC14H13ClFNO
Molecular Weight265.72 g/mol
Exact Mass265.07
IUPAC Name3-[(2-chloro-3-fluorophenyl)methoxy]-4-methylaniline
SMILESCc1ccc(N)cc1OCc1cccc(F)c1Cl
InChIInChI=1S/C14H13ClFNO/c1-9-5-6-11(17)7-13(9)18-8-10-3-2-4-12(16)14(10)15/h2-7H,8,17H2,1H3
InChIKeyGWDHVFRNIDGHIO-UHFFFAOYSA-N
XLogP3.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.72
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Methoxy-4-methylaniline
CID 27882
3-Benzyloxyaniline
CID 92892
Benzo[b][1]benzoxepin-2-amine
CID 1382017
4-(Phenoxymethyl)aniline
CID 12712561
2-Methoxy-[1,1'-biphenyl]-4-amine
CID 521773
3-Benzyloxy-4-methyl-phenylamine
CID 2794625
3-((4-Methylphenyl)methoxy)aniline
CID 16776024
4-((2-Chlorophenyl)methoxy)aniline hydrochloride
CID 2790525
3-Ethoxy-4-methylaniline
CID 296323
3-[(3-Fluorophenyl)methoxy]aniline
CID 6486023
3-(2-Fluoro-benzyloxy)-phenylamine
CID 6486022
3-(4-Fluoro-benzyloxy)-phenylamine
CID 6486024

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-fluorophenyl)methoxy]-4-methylaniline?
The IUPAC name of 3-[(2-chloro-3-fluorophenyl)methoxy]-4-methylaniline (CID 112651672) is 3-[(2-chloro-3-fluorophenyl)methoxy]-4-methylaniline.
What is the SMILES notation for 3-[(2-chloro-3-fluorophenyl)methoxy]-4-methylaniline?
The canonical SMILES for 3-[(2-chloro-3-fluorophenyl)methoxy]-4-methylaniline is Cc1ccc(N)cc1OCc1cccc(F)c1Cl.
What is the InChIKey of 3-[(2-chloro-3-fluorophenyl)methoxy]-4-methylaniline?
The InChIKey is GWDHVFRNIDGHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO/c1-9-5-6-11(17)7-13(9)18-8-10-3-2-4-12(16)14(10)15/h2-7H,8,17H2,1H3.
What are the key properties of 3-[(2-chloro-3-fluorophenyl)methoxy]-4-methylaniline?
3-[(2-chloro-3-fluorophenyl)methoxy]-4-methylaniline has a molecular weight of 265.72 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-fluorophenyl)methoxy]-4-methylaniline is sourced from PubChem (CID 112651672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).