4-(2,2-difluoroethoxy)-2-methyl-5-propan-2-ylaniline

C12H17F2NO — CID 65216740

IUPAC4-(2,2-difluoroethoxy)-2-methyl-5-propan-2-ylaniline
SMILESCc1cc(OCC(F)F)c(C(C)C)cc1N
InChIInChI=1S/C12H17F2NO/c1-7(2)9-5-10(15)8(3)4-11(9)16-6-12(13)14/h4-5,7,12H,6,15H2,1-3H3
InChIKeyUASJVLQGMWCYIQ-UHFFFAOYSA-N
MW229.27 g/mol
LogP3.34
Rot. Bonds4

About 4-(2,2-difluoroethoxy)-2-methyl-5-propan-2-ylaniline

4-(2,2-difluoroethoxy)-2-methyl-5-propan-2-ylaniline (PubChem CID 65216740) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-2-methyl-5-propan-2-ylaniline.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-2-methyl-5-propan-2-ylaniline
PubChem CID65216740
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name4-(2,2-difluoroethoxy)-2-methyl-5-propan-2-ylaniline
SMILESCc1cc(OCC(F)F)c(C(C)C)cc1N
InChIInChI=1S/C12H17F2NO/c1-7(2)9-5-10(15)8(3)4-11(9)16-6-12(13)14/h4-5,7,12H,6,15H2,1-3H3
InChIKeyUASJVLQGMWCYIQ-UHFFFAOYSA-N
XLogP3.34
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 53.34
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

4-(methoxymethoxy)-2-methyl-5-propan-2-ylaniline
CID 65365399
2-methyl-4-[2-(2-methylpropoxy)ethoxy]-5-propan-2-ylaniline
CID 106449346
4-[3-(dimethylamino)propoxy]-2-methyl-5-propan-2-ylaniline
CID 114524620
5-(4-amino-5-methyl-2-propan-2-ylphenoxy)pentan-1-ol
CID 65216687
2-(4-amino-5-methyl-2-propan-2-ylphenoxy)-N-ethyl-N-methylacetamide
CID 65216731
4-(3-methoxy-3-methylbutoxy)-2-methyl-5-propan-2-ylaniline
CID 103032541
2-methyl-4-(2-phenylethoxy)-5-propan-2-ylaniline
CID 65216960
4-[(2-bromo-5-fluorophenyl)methoxy]-2-methyl-5-propan-2-ylaniline
CID 65217353
4-(2-tert-butylsulfonylethoxy)-2-methyl-5-propan-2-ylaniline
CID 106721708
2-[(4-amino-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile
CID 65217468
2-(2,2-difluoroethoxy)-5-methylaniline
CID 19622888
2-(4-amino-5-methyl-2-propan-2-ylphenoxy)-N-(3-methylbutyl)acetamide
CID 65216681

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)-2-methyl-5-propan-2-ylaniline?
The IUPAC name of 4-(2,2-difluoroethoxy)-2-methyl-5-propan-2-ylaniline (CID 65216740) is 4-(2,2-difluoroethoxy)-2-methyl-5-propan-2-ylaniline.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-2-methyl-5-propan-2-ylaniline?
The canonical SMILES for 4-(2,2-difluoroethoxy)-2-methyl-5-propan-2-ylaniline is Cc1cc(OCC(F)F)c(C(C)C)cc1N.
What is the InChIKey of 4-(2,2-difluoroethoxy)-2-methyl-5-propan-2-ylaniline?
The InChIKey is UASJVLQGMWCYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-7(2)9-5-10(15)8(3)4-11(9)16-6-12(13)14/h4-5,7,12H,6,15H2,1-3H3.
What are the key properties of 4-(2,2-difluoroethoxy)-2-methyl-5-propan-2-ylaniline?
4-(2,2-difluoroethoxy)-2-methyl-5-propan-2-ylaniline has a molecular weight of 229.27 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-2-methyl-5-propan-2-ylaniline is sourced from PubChem (CID 65216740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).