3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxyaniline

C11H11F6NO2 — CID 102721686

IUPAC3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxyaniline
SMILESCOc1ccc(N)cc1COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H11F6NO2/c1-19-8-3-2-7(18)4-6(8)5-20-9(10(12,13)14)11(15,16)17/h2-4,9H,5,18H2,1H3
InChIKeyCLHLBGQXKWEVFG-UHFFFAOYSA-N
MW303.20 g/mol
LogP3.29
Rot. Bonds4

About 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxyaniline

3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxyaniline (PubChem CID 102721686) has the molecular formula C11H11F6NO2 and a molecular weight of 303.20 g/mol. Its IUPAC name is 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxyaniline.

Molecular Properties

Compound Name3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxyaniline
PubChem CID102721686
Molecular FormulaC11H11F6NO2
Molecular Weight303.20 g/mol
Exact Mass303.07
IUPAC Name3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxyaniline
SMILESCOc1ccc(N)cc1COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H11F6NO2/c1-19-8-3-2-7(18)4-6(8)5-20-9(10(12,13)14)11(15,16)17/h2-4,9H,5,18H2,1H3
InChIKeyCLHLBGQXKWEVFG-UHFFFAOYSA-N
XLogP3.29
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 53.29
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

3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxybenzaldehyde
CID 102722538
4-methoxy-3-(2,2,2-trifluoroethoxymethyl)aniline
CID 43134642
[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methoxyphenyl]methanamine
CID 102721800
3-(2-amino-2-methylpropyl)-4-methoxyaniline
CID 84665627
4-methoxy-3-(prop-2-enoxymethyl)aniline
CID 53363952
3-[(3,5-dimethylphenoxy)methyl]-4-methoxyaniline
CID 43247193
4-bromo-1-methoxy-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzene
CID 66276996
3-(tert-butylsulfonylmethyl)-4-methoxyaniline
CID 43444347
4-methoxy-3-(methylaminomethyl)aniline
CID 21415904
3-[(2-bromo-4-fluorophenoxy)methyl]-4-methoxyaniline
CID 43247179
3-[(4-bromophenoxy)methyl]-4-methoxyaniline
CID 43134652
3-(hexoxymethyl)-4-methoxyaniline
CID 43134692

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxyaniline?
The IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxyaniline (CID 102721686) is 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxyaniline.
What is the SMILES notation for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxyaniline?
The canonical SMILES for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxyaniline is COc1ccc(N)cc1COC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxyaniline?
The InChIKey is CLHLBGQXKWEVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F6NO2/c1-19-8-3-2-7(18)4-6(8)5-20-9(10(12,13)14)11(15,16)17/h2-4,9H,5,18H2,1H3.
What are the key properties of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxyaniline?
3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxyaniline has a molecular weight of 303.20 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxyaniline is sourced from PubChem (CID 102721686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).