4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)aniline

C13H16F3NO2 — CID 91433320

IUPAC4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)aniline
SMILESNc1ccc(COC2CCCCO2)c(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO2/c14-13(15,16)11-7-10(17)5-4-9(11)8-19-12-3-1-2-6-18-12/h4-5,7,12H,1-3,6,8,17H2
InChIKeyQYMUGBLQZLJXFW-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.33
Rot. Bonds3

About 4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)aniline

4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)aniline (PubChem CID 91433320) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)aniline
PubChem CID91433320
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)aniline
SMILESNc1ccc(COC2CCCCO2)c(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO2/c14-13(15,16)11-7-10(17)5-4-9(11)8-19-12-3-1-2-6-18-12/h4-5,7,12H,1-3,6,8,17H2
InChIKeyQYMUGBLQZLJXFW-UHFFFAOYSA-N
XLogP3.33
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.33
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-[[methyl(oxan-2-ylmethyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81116723
N,N-diethyl-2-[3-[4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)phenyl]oxetan-3-yl]ethanamine
CID 151487756
4-[(3,5-dimethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline
CID 81118075
4-(oxolan-2-ylmethylsulfinylmethyl)-3-(trifluoromethyl)aniline
CID 106495284
4-methyl-2-(oxan-2-yloxymethyl)benzenethiol
CID 19776911
2-[[2-[[2-[[2-(oxan-2-yloxymethyl)phenyl]methyl]phenyl]methyl]phenyl]methoxy]oxane
CID 10458131
[4-fluoro-3-(trifluoromethyl)phenyl]-[2-(oxan-2-yloxymethyl)phenyl]methanone
CID 101154322
2-[(1-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)methoxy]oxane
CID 59218386
2-[(4-bromo-2-ethylphenyl)methoxy]oxane
CID 86762394
1-N-methyl-1-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 61431772
4-(fluoromethyl)-3-(trifluoromethyl)aniline
CID 91883575
2-(naphthalen-1-ylmethoxy)oxane
CID 15471078

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)aniline (CID 91433320) is 4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)aniline is Nc1ccc(COC2CCCCO2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)aniline?
The InChIKey is QYMUGBLQZLJXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c14-13(15,16)11-7-10(17)5-4-9(11)8-19-12-3-1-2-6-18-12/h4-5,7,12H,1-3,6,8,17H2.
What are the key properties of 4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)aniline?
4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)aniline has a molecular weight of 275.27 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 91433320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).