4-(difluoromethoxy)-N-(3-methylbutan-2-yl)aniline

C12H17F2NO — CID 43202015

IUPAC4-(difluoromethoxy)-N-(3-methylbutan-2-yl)aniline
SMILESCC(C)C(C)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C12H17F2NO/c1-8(2)9(3)15-10-4-6-11(7-5-10)16-12(13)14/h4-9,12,15H,1-3H3
InChIKeyLPEUMZUVKNSDTD-UHFFFAOYSA-N
MW229.27 g/mol
LogP3.74
Rot. Bonds5

About 4-(difluoromethoxy)-N-(3-methylbutan-2-yl)aniline

4-(difluoromethoxy)-N-(3-methylbutan-2-yl)aniline (PubChem CID 43202015) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-(3-methylbutan-2-yl)aniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-(3-methylbutan-2-yl)aniline
PubChem CID43202015
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name4-(difluoromethoxy)-N-(3-methylbutan-2-yl)aniline
SMILESCC(C)C(C)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C12H17F2NO/c1-8(2)9(3)15-10-4-6-11(7-5-10)16-12(13)14/h4-9,12,15H,1-3H3
InChIKeyLPEUMZUVKNSDTD-UHFFFAOYSA-N
XLogP3.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-(3-methylbutan-2-yl)aniline?
The IUPAC name of 4-(difluoromethoxy)-N-(3-methylbutan-2-yl)aniline (CID 43202015) is 4-(difluoromethoxy)-N-(3-methylbutan-2-yl)aniline.
What is the SMILES notation for 4-(difluoromethoxy)-N-(3-methylbutan-2-yl)aniline?
The canonical SMILES for 4-(difluoromethoxy)-N-(3-methylbutan-2-yl)aniline is CC(C)C(C)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of 4-(difluoromethoxy)-N-(3-methylbutan-2-yl)aniline?
The InChIKey is LPEUMZUVKNSDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-8(2)9(3)15-10-4-6-11(7-5-10)16-12(13)14/h4-9,12,15H,1-3H3.
What are the key properties of 4-(difluoromethoxy)-N-(3-methylbutan-2-yl)aniline?
4-(difluoromethoxy)-N-(3-methylbutan-2-yl)aniline has a molecular weight of 229.27 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-(3-methylbutan-2-yl)aniline is sourced from PubChem (CID 43202015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).