3-(difluoromethyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline

C13H19F2NO2 — CID 112587044

IUPAC3-(difluoromethyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline
SMILESCC(C)(C)OCCOc1ccc(N)cc1C(F)F
InChIInChI=1S/C13H19F2NO2/c1-13(2,3)18-7-6-17-11-5-4-9(16)8-10(11)12(14)15/h4-5,8,12H,6-7,16H2,1-3H3
InChIKeyALRGMYBOTSWSHR-UHFFFAOYSA-N
MW259.30 g/mol
LogP3.40
Rot. Bonds5

About 3-(difluoromethyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline

3-(difluoromethyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline (PubChem CID 112587044) has the molecular formula C13H19F2NO2 and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline.

Molecular Properties

Compound Name3-(difluoromethyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline
PubChem CID112587044
Molecular FormulaC13H19F2NO2
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name3-(difluoromethyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline
SMILESCC(C)(C)OCCOc1ccc(N)cc1C(F)F
InChIInChI=1S/C13H19F2NO2/c1-13(2,3)18-7-6-17-11-5-4-9(16)8-10(11)12(14)15/h4-5,8,12H,6-7,16H2,1-3H3
InChIKeyALRGMYBOTSWSHR-UHFFFAOYSA-N
XLogP3.40
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(difluoromethyl)-4-(4,4,4-trifluorobutoxy)aniline
CID 82787858
3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline
CID 112587104
3-(difluoromethyl)-4-[2-(dimethylamino)-2-methylpropoxy]aniline
CID 79679193
3-(difluoromethyl)-4-(2-pyridin-2-ylethoxy)aniline
CID 63734475
3-(difluoromethyl)-4-(2-pyrrolidin-1-ylethoxy)aniline
CID 63736374
3-(difluoromethyl)-4-(4-ethoxyphenoxy)aniline
CID 63736549
(1S)-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanamine
CID 103939511
4-(cyclohexylmethoxy)-3-(difluoromethyl)aniline
CID 63734479
1,2-bis[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzene
CID 169285678
3-(difluoromethyl)-4-(thiophen-2-ylmethoxy)aniline
CID 63734131
(1R)-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-amine
CID 103939558
3-(difluoromethyl)-4-pentan-2-yloxyaniline
CID 102980344

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline?
The IUPAC name of 3-(difluoromethyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline (CID 112587044) is 3-(difluoromethyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline.
What is the SMILES notation for 3-(difluoromethyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline?
The canonical SMILES for 3-(difluoromethyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline is CC(C)(C)OCCOc1ccc(N)cc1C(F)F.
What is the InChIKey of 3-(difluoromethyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline?
The InChIKey is ALRGMYBOTSWSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO2/c1-13(2,3)18-7-6-17-11-5-4-9(16)8-10(11)12(14)15/h4-5,8,12H,6-7,16H2,1-3H3.
What are the key properties of 3-(difluoromethyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline?
3-(difluoromethyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline has a molecular weight of 259.30 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline is sourced from PubChem (CID 112587044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).