[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methanamine

C13H16F3NO — CID 43119072

IUPAC[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methanamine
SMILESNCC1(c2cccc(C(F)(F)F)c2)CCOCC1
InChIInChI=1S/C13H16F3NO/c14-13(15,16)11-3-1-2-10(8-11)12(9-17)4-6-18-7-5-12/h1-3,8H,4-7,9,17H2
InChIKeyNZZNAYAGPSXRBR-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.71
Rot. Bonds2

About [4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methanamine

[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methanamine (PubChem CID 43119072) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is [4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methanamine.

Molecular Properties

Compound Name[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methanamine
PubChem CID43119072
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methanamine
SMILESNCC1(c2cccc(C(F)(F)F)c2)CCOCC1
InChIInChI=1S/C13H16F3NO/c14-13(15,16)11-3-1-2-10(8-11)12(9-17)4-6-18-7-5-12/h1-3,8H,4-7,9,17H2
InChIKeyNZZNAYAGPSXRBR-UHFFFAOYSA-N
XLogP2.71
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methanamine?
The IUPAC name of [4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methanamine (CID 43119072) is [4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methanamine.
What is the SMILES notation for [4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methanamine?
The canonical SMILES for [4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methanamine is NCC1(c2cccc(C(F)(F)F)c2)CCOCC1.
What is the InChIKey of [4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methanamine?
The InChIKey is NZZNAYAGPSXRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c14-13(15,16)11-3-1-2-10(8-11)12(9-17)4-6-18-7-5-12/h1-3,8H,4-7,9,17H2.
What are the key properties of [4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methanamine?
[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methanamine has a molecular weight of 259.27 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methanamine is sourced from PubChem (CID 43119072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).