N-(oxan-4-ylmethyl)-2-(trifluoromethyl)aniline

C13H16F3NO — CID 55209485

IUPACN-(oxan-4-ylmethyl)-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccccc1NCC1CCOCC1
InChIInChI=1S/C13H16F3NO/c14-13(15,16)11-3-1-2-4-12(11)17-9-10-5-7-18-8-6-10/h1-4,10,17H,5-9H2
InChIKeyZIIZOFVGCATLAB-UHFFFAOYSA-N
MW259.27 g/mol
LogP3.54
Rot. Bonds3

About N-(oxan-4-ylmethyl)-2-(trifluoromethyl)aniline

N-(oxan-4-ylmethyl)-2-(trifluoromethyl)aniline (PubChem CID 55209485) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is N-(oxan-4-ylmethyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(oxan-4-ylmethyl)-2-(trifluoromethyl)aniline
PubChem CID55209485
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC NameN-(oxan-4-ylmethyl)-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccccc1NCC1CCOCC1
InChIInChI=1S/C13H16F3NO/c14-13(15,16)11-3-1-2-4-12(11)17-9-10-5-7-18-8-6-10/h1-4,10,17H,5-9H2
InChIKeyZIIZOFVGCATLAB-UHFFFAOYSA-N
XLogP3.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(oxolan-3-ylmethyl)-2-(trifluoromethyl)aniline
CID 43191959
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline
CID 62315285
N-(piperidin-3-ylmethyl)-2-(trifluoromethyl)aniline
CID 62313468
2-morpholin-4-yl-N-(oxan-4-ylmethyl)aniline
CID 62385049
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-2-(trifluoromethyl)aniline
CID 62312591
2-(diethylaminomethyl)-N-(oxan-4-ylmethyl)aniline
CID 62386684
1-(oxolan-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 60921002
2-ethylsulfonyl-N-(oxan-4-ylmethyl)aniline
CID 62385978
tert-butyl N-[2-(oxan-4-ylmethylamino)phenyl]carbamate
CID 107240362
3-[4-(oxan-4-ylmethylamino)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,4-oxazin-6-one
CID 161132250
5-methyl-3-N-[2-methyl-3-(trifluoromethyl)phenyl]-7-N-(oxan-4-ylmethyl)-5H-cyclopenta[c]pyridine-3,7-diamine
CID 142877752
N-[(3-methoxyoxolan-3-yl)methyl]-2-(trifluoromethyl)aniline
CID 104762720

Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-ylmethyl)-2-(trifluoromethyl)aniline?
The IUPAC name of N-(oxan-4-ylmethyl)-2-(trifluoromethyl)aniline (CID 55209485) is N-(oxan-4-ylmethyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-(oxan-4-ylmethyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for N-(oxan-4-ylmethyl)-2-(trifluoromethyl)aniline is FC(F)(F)c1ccccc1NCC1CCOCC1.
What is the InChIKey of N-(oxan-4-ylmethyl)-2-(trifluoromethyl)aniline?
The InChIKey is ZIIZOFVGCATLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c14-13(15,16)11-3-1-2-4-12(11)17-9-10-5-7-18-8-6-10/h1-4,10,17H,5-9H2.
What are the key properties of N-(oxan-4-ylmethyl)-2-(trifluoromethyl)aniline?
N-(oxan-4-ylmethyl)-2-(trifluoromethyl)aniline has a molecular weight of 259.27 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-ylmethyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 55209485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).