4-(difluoromethoxy)-2-(3,3-dimethylbutoxy)-5-fluoroaniline

C13H18F3NO2 — CID 66232211

IUPAC4-(difluoromethoxy)-2-(3,3-dimethylbutoxy)-5-fluoroaniline
SMILESCC(C)(C)CCOc1cc(OC(F)F)c(F)cc1N
InChIInChI=1S/C13H18F3NO2/c1-13(2,3)4-5-18-11-7-10(19-12(15)16)8(14)6-9(11)17/h6-7,12H,4-5,17H2,1-3H3
InChIKeyLGWSDSQBMGCTFR-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.82
Rot. Bonds5

About 4-(difluoromethoxy)-2-(3,3-dimethylbutoxy)-5-fluoroaniline

4-(difluoromethoxy)-2-(3,3-dimethylbutoxy)-5-fluoroaniline (PubChem CID 66232211) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 4-(difluoromethoxy)-2-(3,3-dimethylbutoxy)-5-fluoroaniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-2-(3,3-dimethylbutoxy)-5-fluoroaniline
PubChem CID66232211
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name4-(difluoromethoxy)-2-(3,3-dimethylbutoxy)-5-fluoroaniline
SMILESCC(C)(C)CCOc1cc(OC(F)F)c(F)cc1N
InChIInChI=1S/C13H18F3NO2/c1-13(2,3)4-5-18-11-7-10(19-12(15)16)8(14)6-9(11)17/h6-7,12H,4-5,17H2,1-3H3
InChIKeyLGWSDSQBMGCTFR-UHFFFAOYSA-N
XLogP3.82
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3,3-dimethylbutoxy)-5-fluoro-2-methoxyaniline
CID 107259923
4-(difluoromethoxy)-2-[3-(dimethylamino)propoxy]-5-fluoroaniline
CID 63593902
2-(cyclohexylmethoxy)-4-(difluoromethoxy)-5-fluoroaniline
CID 63594077
4-(difluoromethoxy)-5-fluoro-2-(oxan-4-ylmethoxy)aniline
CID 63594226
4-(difluoromethoxy)-5-fluoro-2-(5-fluoro-2-methylphenoxy)aniline
CID 102980292
4-(difluoromethoxy)-2-(1-ethoxypropan-2-yloxy)-5-fluoroaniline
CID 103486593
5-fluoro-2-(4-methylpentoxy)-4-propoxyaniline
CID 63591961
2-bromo-4-(difluoromethoxy)-5-fluoroaniline
CID 131289039
5-fluoro-2-propan-2-yloxy-4-propoxyaniline
CID 63593869
5-fluoro-2-(2-methylpropoxy)-4-propoxyaniline
CID 63593547
4-ethoxy-5-fluoro-2-(3-methylbutoxy)aniline
CID 63594139
4-(difluoromethoxy)-5-fluoro-2-(3-methylphenoxy)aniline
CID 63593528

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-2-(3,3-dimethylbutoxy)-5-fluoroaniline?
The IUPAC name of 4-(difluoromethoxy)-2-(3,3-dimethylbutoxy)-5-fluoroaniline (CID 66232211) is 4-(difluoromethoxy)-2-(3,3-dimethylbutoxy)-5-fluoroaniline.
What is the SMILES notation for 4-(difluoromethoxy)-2-(3,3-dimethylbutoxy)-5-fluoroaniline?
The canonical SMILES for 4-(difluoromethoxy)-2-(3,3-dimethylbutoxy)-5-fluoroaniline is CC(C)(C)CCOc1cc(OC(F)F)c(F)cc1N.
What is the InChIKey of 4-(difluoromethoxy)-2-(3,3-dimethylbutoxy)-5-fluoroaniline?
The InChIKey is LGWSDSQBMGCTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-13(2,3)4-5-18-11-7-10(19-12(15)16)8(14)6-9(11)17/h6-7,12H,4-5,17H2,1-3H3.
What are the key properties of 4-(difluoromethoxy)-2-(3,3-dimethylbutoxy)-5-fluoroaniline?
4-(difluoromethoxy)-2-(3,3-dimethylbutoxy)-5-fluoroaniline has a molecular weight of 277.29 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-2-(3,3-dimethylbutoxy)-5-fluoroaniline is sourced from PubChem (CID 66232211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).