N-[4-tert-butyl-2-(trifluoromethyl)phenyl]oxan-4-amine

C16H22F3NO — CID 134294506

IUPACN-[4-tert-butyl-2-(trifluoromethyl)phenyl]oxan-4-amine
SMILESCC(C)(C)c1ccc(NC2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C16H22F3NO/c1-15(2,3)11-4-5-14(13(10-11)16(17,18)19)20-12-6-8-21-9-7-12/h4-5,10,12,20H,6-9H2,1-3H3
InChIKeyRAUGXPVQMPSYSO-UHFFFAOYSA-N
MW301.35 g/mol
LogP4.59
Rot. Bonds2

About N-[4-tert-butyl-2-(trifluoromethyl)phenyl]oxan-4-amine

N-[4-tert-butyl-2-(trifluoromethyl)phenyl]oxan-4-amine (PubChem CID 134294506) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is N-[4-tert-butyl-2-(trifluoromethyl)phenyl]oxan-4-amine.

Molecular Properties

Compound NameN-[4-tert-butyl-2-(trifluoromethyl)phenyl]oxan-4-amine
PubChem CID134294506
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC NameN-[4-tert-butyl-2-(trifluoromethyl)phenyl]oxan-4-amine
SMILESCC(C)(C)c1ccc(NC2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C16H22F3NO/c1-15(2,3)11-4-5-14(13(10-11)16(17,18)19)20-12-6-8-21-9-7-12/h4-5,10,12,20H,6-9H2,1-3H3
InChIKeyRAUGXPVQMPSYSO-UHFFFAOYSA-N
XLogP4.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-tert-butyl-2-(trifluoromethyl)phenyl]oxan-4-amine?
The IUPAC name of N-[4-tert-butyl-2-(trifluoromethyl)phenyl]oxan-4-amine (CID 134294506) is N-[4-tert-butyl-2-(trifluoromethyl)phenyl]oxan-4-amine.
What is the SMILES notation for N-[4-tert-butyl-2-(trifluoromethyl)phenyl]oxan-4-amine?
The canonical SMILES for N-[4-tert-butyl-2-(trifluoromethyl)phenyl]oxan-4-amine is CC(C)(C)c1ccc(NC2CCOCC2)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-tert-butyl-2-(trifluoromethyl)phenyl]oxan-4-amine?
The InChIKey is RAUGXPVQMPSYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO/c1-15(2,3)11-4-5-14(13(10-11)16(17,18)19)20-12-6-8-21-9-7-12/h4-5,10,12,20H,6-9H2,1-3H3.
What are the key properties of N-[4-tert-butyl-2-(trifluoromethyl)phenyl]oxan-4-amine?
N-[4-tert-butyl-2-(trifluoromethyl)phenyl]oxan-4-amine has a molecular weight of 301.35 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-tert-butyl-2-(trifluoromethyl)phenyl]oxan-4-amine is sourced from PubChem (CID 134294506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).