3,5-difluoro-2-methoxy-N-(2-methylbutan-2-yl)aniline

C12H17F2NO — CID 146257973

IUPAC3,5-difluoro-2-methoxy-N-(2-methylbutan-2-yl)aniline
SMILESCCC(C)(C)Nc1cc(F)cc(F)c1OC
InChIInChI=1S/C12H17F2NO/c1-5-12(2,3)15-10-7-8(13)6-9(14)11(10)16-4/h6-7,15H,5H2,1-4H3
InChIKeyCLSURXLULOCSOX-UHFFFAOYSA-N
MW229.27 g/mol
LogP3.57
Rot. Bonds4

About 3,5-difluoro-2-methoxy-N-(2-methylbutan-2-yl)aniline

3,5-difluoro-2-methoxy-N-(2-methylbutan-2-yl)aniline (PubChem CID 146257973) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is 3,5-difluoro-2-methoxy-N-(2-methylbutan-2-yl)aniline.

Molecular Properties

Compound Name3,5-difluoro-2-methoxy-N-(2-methylbutan-2-yl)aniline
PubChem CID146257973
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name3,5-difluoro-2-methoxy-N-(2-methylbutan-2-yl)aniline
SMILESCCC(C)(C)Nc1cc(F)cc(F)c1OC
InChIInChI=1S/C12H17F2NO/c1-5-12(2,3)15-10-7-8(13)6-9(14)11(10)16-4/h6-7,15H,5H2,1-4H3
InChIKeyCLSURXLULOCSOX-UHFFFAOYSA-N
XLogP3.57
TPSA21.26 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 ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-2-methoxy-N-(2-methylbutan-2-yl)aniline?
The IUPAC name of 3,5-difluoro-2-methoxy-N-(2-methylbutan-2-yl)aniline (CID 146257973) is 3,5-difluoro-2-methoxy-N-(2-methylbutan-2-yl)aniline.
What is the SMILES notation for 3,5-difluoro-2-methoxy-N-(2-methylbutan-2-yl)aniline?
The canonical SMILES for 3,5-difluoro-2-methoxy-N-(2-methylbutan-2-yl)aniline is CCC(C)(C)Nc1cc(F)cc(F)c1OC.
What is the InChIKey of 3,5-difluoro-2-methoxy-N-(2-methylbutan-2-yl)aniline?
The InChIKey is CLSURXLULOCSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-5-12(2,3)15-10-7-8(13)6-9(14)11(10)16-4/h6-7,15H,5H2,1-4H3.
What are the key properties of 3,5-difluoro-2-methoxy-N-(2-methylbutan-2-yl)aniline?
3,5-difluoro-2-methoxy-N-(2-methylbutan-2-yl)aniline has a molecular weight of 229.27 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-2-methoxy-N-(2-methylbutan-2-yl)aniline is sourced from PubChem (CID 146257973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).