5-tert-butyl-N-[(3-fluorophenyl)methyl]-2-methoxyaniline

C18H22FNO — CID 43229847

IUPAC5-tert-butyl-N-[(3-fluorophenyl)methyl]-2-methoxyaniline
SMILESCOc1ccc(C(C)(C)C)cc1NCc1cccc(F)c1
InChIInChI=1S/C18H22FNO/c1-18(2,3)14-8-9-17(21-4)16(11-14)20-12-13-6-5-7-15(19)10-13/h5-11,20H,12H2,1-4H3
InChIKeyQWJJLFMZAWTWJL-UHFFFAOYSA-N
MW287.38 g/mol
LogP4.74
Rot. Bonds4

About 5-tert-butyl-N-[(3-fluorophenyl)methyl]-2-methoxyaniline

5-tert-butyl-N-[(3-fluorophenyl)methyl]-2-methoxyaniline (PubChem CID 43229847) has the molecular formula C18H22FNO and a molecular weight of 287.38 g/mol. Its IUPAC name is 5-tert-butyl-N-[(3-fluorophenyl)methyl]-2-methoxyaniline.

Molecular Properties

Compound Name5-tert-butyl-N-[(3-fluorophenyl)methyl]-2-methoxyaniline
PubChem CID43229847
Molecular FormulaC18H22FNO
Molecular Weight287.38 g/mol
Exact Mass287.17
IUPAC Name5-tert-butyl-N-[(3-fluorophenyl)methyl]-2-methoxyaniline
SMILESCOc1ccc(C(C)(C)C)cc1NCc1cccc(F)c1
InChIInChI=1S/C18H22FNO/c1-18(2,3)14-8-9-17(21-4)16(11-14)20-12-13-6-5-7-15(19)10-13/h5-11,20H,12H2,1-4H3
InChIKeyQWJJLFMZAWTWJL-UHFFFAOYSA-N
XLogP4.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(3-fluorophenyl)methyl]-2-methoxyaniline?
The IUPAC name of 5-tert-butyl-N-[(3-fluorophenyl)methyl]-2-methoxyaniline (CID 43229847) is 5-tert-butyl-N-[(3-fluorophenyl)methyl]-2-methoxyaniline.
What is the SMILES notation for 5-tert-butyl-N-[(3-fluorophenyl)methyl]-2-methoxyaniline?
The canonical SMILES for 5-tert-butyl-N-[(3-fluorophenyl)methyl]-2-methoxyaniline is COc1ccc(C(C)(C)C)cc1NCc1cccc(F)c1.
What is the InChIKey of 5-tert-butyl-N-[(3-fluorophenyl)methyl]-2-methoxyaniline?
The InChIKey is QWJJLFMZAWTWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO/c1-18(2,3)14-8-9-17(21-4)16(11-14)20-12-13-6-5-7-15(19)10-13/h5-11,20H,12H2,1-4H3.
What are the key properties of 5-tert-butyl-N-[(3-fluorophenyl)methyl]-2-methoxyaniline?
5-tert-butyl-N-[(3-fluorophenyl)methyl]-2-methoxyaniline has a molecular weight of 287.38 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(3-fluorophenyl)methyl]-2-methoxyaniline is sourced from PubChem (CID 43229847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).