3,5-difluoro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline

C17H19F2NO — CID 63457086

IUPAC3,5-difluoro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline
SMILESCCC(C)(C)c1ccc(Oc2c(F)cc(N)cc2F)cc1
InChIInChI=1S/C17H19F2NO/c1-4-17(2,3)11-5-7-13(8-6-11)21-16-14(18)9-12(20)10-15(16)19/h5-10H,4,20H2,1-3H3
InChIKeyQLSZTXVLSFGGGQ-UHFFFAOYSA-N
MW291.34 g/mol
LogP5.03
Rot. Bonds4

About 3,5-difluoro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline

3,5-difluoro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline (PubChem CID 63457086) has the molecular formula C17H19F2NO and a molecular weight of 291.34 g/mol. Its IUPAC name is 3,5-difluoro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline.

Molecular Properties

Compound Name3,5-difluoro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline
PubChem CID63457086
Molecular FormulaC17H19F2NO
Molecular Weight291.34 g/mol
Exact Mass291.14
IUPAC Name3,5-difluoro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline
SMILESCCC(C)(C)c1ccc(Oc2c(F)cc(N)cc2F)cc1
InChIInChI=1S/C17H19F2NO/c1-4-17(2,3)11-5-7-13(8-6-11)21-16-14(18)9-12(20)10-15(16)19/h5-10H,4,20H2,1-3H3
InChIKeyQLSZTXVLSFGGGQ-UHFFFAOYSA-N
XLogP5.03
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.34
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,5-difluoro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline?
The IUPAC name of 3,5-difluoro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline (CID 63457086) is 3,5-difluoro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline.
What is the SMILES notation for 3,5-difluoro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline?
The canonical SMILES for 3,5-difluoro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline is CCC(C)(C)c1ccc(Oc2c(F)cc(N)cc2F)cc1.
What is the InChIKey of 3,5-difluoro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline?
The InChIKey is QLSZTXVLSFGGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO/c1-4-17(2,3)11-5-7-13(8-6-11)21-16-14(18)9-12(20)10-15(16)19/h5-10H,4,20H2,1-3H3.
What are the key properties of 3,5-difluoro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline?
3,5-difluoro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline has a molecular weight of 291.34 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline is sourced from PubChem (CID 63457086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).