N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline

C13H16F3NO — CID 43403474

IUPACN-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cccc(NCC2CCCCO2)c1
InChIInChI=1S/C13H16F3NO/c14-13(15,16)10-4-3-5-11(8-10)17-9-12-6-1-2-7-18-12/h3-5,8,12,17H,1-2,6-7,9H2
InChIKeySFKDLLZXNSCDIZ-UHFFFAOYSA-N
MW259.27 g/mol
LogP3.69
Rot. Bonds3

About N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline

N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline (PubChem CID 43403474) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline
PubChem CID43403474
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC NameN-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cccc(NCC2CCCCO2)c1
InChIInChI=1S/C13H16F3NO/c14-13(15,16)10-4-3-5-11(8-10)17-9-12-6-1-2-7-18-12/h3-5,8,12,17H,1-2,6-7,9H2
InChIKeySFKDLLZXNSCDIZ-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline?
The IUPAC name of N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline (CID 43403474) is N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline is FC(F)(F)c1cccc(NCC2CCCCO2)c1.
What is the InChIKey of N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline?
The InChIKey is SFKDLLZXNSCDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c14-13(15,16)10-4-3-5-11(8-10)17-9-12-6-1-2-7-18-12/h3-5,8,12,17H,1-2,6-7,9H2.
What are the key properties of N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline?
N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline has a molecular weight of 259.27 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 43403474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).