3-fluoro-4-[(2-methyl-5-propan-2-ylphenoxy)methyl]aniline

C17H20FNO — CID 64767730

IUPAC3-fluoro-4-[(2-methyl-5-propan-2-ylphenoxy)methyl]aniline
SMILESCc1ccc(C(C)C)cc1OCc1ccc(N)cc1F
InChIInChI=1S/C17H20FNO/c1-11(2)13-5-4-12(3)17(8-13)20-10-14-6-7-15(19)9-16(14)18/h4-9,11H,10,19H2,1-3H3
InChIKeyWBRKLAQEYPLRJR-UHFFFAOYSA-N
MW273.35 g/mol
LogP4.42
Rot. Bonds4

About 3-fluoro-4-[(2-methyl-5-propan-2-ylphenoxy)methyl]aniline

3-fluoro-4-[(2-methyl-5-propan-2-ylphenoxy)methyl]aniline (PubChem CID 64767730) has the molecular formula C17H20FNO and a molecular weight of 273.35 g/mol. Its IUPAC name is 3-fluoro-4-[(2-methyl-5-propan-2-ylphenoxy)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(2-methyl-5-propan-2-ylphenoxy)methyl]aniline
PubChem CID64767730
Molecular FormulaC17H20FNO
Molecular Weight273.35 g/mol
Exact Mass273.15
IUPAC Name3-fluoro-4-[(2-methyl-5-propan-2-ylphenoxy)methyl]aniline
SMILESCc1ccc(C(C)C)cc1OCc1ccc(N)cc1F
InChIInChI=1S/C17H20FNO/c1-11(2)13-5-4-12(3)17(8-13)20-10-14-6-7-15(19)9-16(14)18/h4-9,11H,10,19H2,1-3H3
InChIKeyWBRKLAQEYPLRJR-UHFFFAOYSA-N
XLogP4.42
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 54.42
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 3-fluoro-4-[(2-methyl-5-propan-2-ylphenoxy)methyl]aniline?
The IUPAC name of 3-fluoro-4-[(2-methyl-5-propan-2-ylphenoxy)methyl]aniline (CID 64767730) is 3-fluoro-4-[(2-methyl-5-propan-2-ylphenoxy)methyl]aniline.
What is the SMILES notation for 3-fluoro-4-[(2-methyl-5-propan-2-ylphenoxy)methyl]aniline?
The canonical SMILES for 3-fluoro-4-[(2-methyl-5-propan-2-ylphenoxy)methyl]aniline is Cc1ccc(C(C)C)cc1OCc1ccc(N)cc1F.
What is the InChIKey of 3-fluoro-4-[(2-methyl-5-propan-2-ylphenoxy)methyl]aniline?
The InChIKey is WBRKLAQEYPLRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO/c1-11(2)13-5-4-12(3)17(8-13)20-10-14-6-7-15(19)9-16(14)18/h4-9,11H,10,19H2,1-3H3.
What are the key properties of 3-fluoro-4-[(2-methyl-5-propan-2-ylphenoxy)methyl]aniline?
3-fluoro-4-[(2-methyl-5-propan-2-ylphenoxy)methyl]aniline has a molecular weight of 273.35 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-methyl-5-propan-2-ylphenoxy)methyl]aniline is sourced from PubChem (CID 64767730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).