2-[(3,5-dimethylphenoxy)methyl]-4-fluoroaniline

C15H16FNO — CID 43382232

IUPAC2-[(3,5-dimethylphenoxy)methyl]-4-fluoroaniline
SMILESCc1cc(C)cc(OCc2cc(F)ccc2N)c1
InChIInChI=1S/C15H16FNO/c1-10-5-11(2)7-14(6-10)18-9-12-8-13(16)3-4-15(12)17/h3-8H,9,17H2,1-2H3
InChIKeyNMUHGNAXBWHMGM-UHFFFAOYSA-N
MW245.30 g/mol
LogP3.60
Rot. Bonds3

About 2-[(3,5-dimethylphenoxy)methyl]-4-fluoroaniline

2-[(3,5-dimethylphenoxy)methyl]-4-fluoroaniline (PubChem CID 43382232) has the molecular formula C15H16FNO and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenoxy)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[(3,5-dimethylphenoxy)methyl]-4-fluoroaniline
PubChem CID43382232
Molecular FormulaC15H16FNO
Molecular Weight245.30 g/mol
Exact Mass245.12
IUPAC Name2-[(3,5-dimethylphenoxy)methyl]-4-fluoroaniline
SMILESCc1cc(C)cc(OCc2cc(F)ccc2N)c1
InChIInChI=1S/C15H16FNO/c1-10-5-11(2)7-14(6-10)18-9-12-8-13(16)3-4-15(12)17/h3-8H,9,17H2,1-2H3
InChIKeyNMUHGNAXBWHMGM-UHFFFAOYSA-N
XLogP3.60
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenoxy)methyl]-4-fluoroaniline?
The IUPAC name of 2-[(3,5-dimethylphenoxy)methyl]-4-fluoroaniline (CID 43382232) is 2-[(3,5-dimethylphenoxy)methyl]-4-fluoroaniline.
What is the SMILES notation for 2-[(3,5-dimethylphenoxy)methyl]-4-fluoroaniline?
The canonical SMILES for 2-[(3,5-dimethylphenoxy)methyl]-4-fluoroaniline is Cc1cc(C)cc(OCc2cc(F)ccc2N)c1.
What is the InChIKey of 2-[(3,5-dimethylphenoxy)methyl]-4-fluoroaniline?
The InChIKey is NMUHGNAXBWHMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO/c1-10-5-11(2)7-14(6-10)18-9-12-8-13(16)3-4-15(12)17/h3-8H,9,17H2,1-2H3.
What are the key properties of 2-[(3,5-dimethylphenoxy)methyl]-4-fluoroaniline?
2-[(3,5-dimethylphenoxy)methyl]-4-fluoroaniline has a molecular weight of 245.30 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenoxy)methyl]-4-fluoroaniline is sourced from PubChem (CID 43382232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).