4-[3-(trifluoromethoxy)phenyl]oxan-4-amine;hydrochloride

C12H15ClF3NO2 — CID 86811722

IUPAC4-[3-(trifluoromethoxy)phenyl]oxan-4-amine;hydrochloride
SMILESCl.NC1(c2cccc(OC(F)(F)F)c2)CCOCC1
InChIInChI=1S/C12H14F3NO2.ClH/c13-12(14,15)18-10-3-1-2-9(8-10)11(16)4-6-17-7-5-11;/h1-3,8H,4-7,16H2;1H
InChIKeyVXXZKJCDCMNKAJ-UHFFFAOYSA-N
MW297.70 g/mol
LogP2.97
Rot. Bonds2

About 4-[3-(trifluoromethoxy)phenyl]oxan-4-amine;hydrochloride

4-[3-(trifluoromethoxy)phenyl]oxan-4-amine;hydrochloride (PubChem CID 86811722) has the molecular formula C12H15ClF3NO2 and a molecular weight of 297.70 g/mol. Its IUPAC name is 4-[3-(trifluoromethoxy)phenyl]oxan-4-amine;hydrochloride.

Molecular Properties

Compound Name4-[3-(trifluoromethoxy)phenyl]oxan-4-amine;hydrochloride
PubChem CID86811722
Molecular FormulaC12H15ClF3NO2
Molecular Weight297.70 g/mol
Exact Mass297.07
IUPAC Name4-[3-(trifluoromethoxy)phenyl]oxan-4-amine;hydrochloride
SMILESCl.NC1(c2cccc(OC(F)(F)F)c2)CCOCC1
InChIInChI=1S/C12H14F3NO2.ClH/c13-12(14,15)18-10-3-1-2-9(8-10)11(16)4-6-17-7-5-11;/h1-3,8H,4-7,16H2;1H
InChIKeyVXXZKJCDCMNKAJ-UHFFFAOYSA-N
XLogP2.97
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethoxy)phenyl]oxan-4-amine;hydrochloride?
The IUPAC name of 4-[3-(trifluoromethoxy)phenyl]oxan-4-amine;hydrochloride (CID 86811722) is 4-[3-(trifluoromethoxy)phenyl]oxan-4-amine;hydrochloride.
What is the SMILES notation for 4-[3-(trifluoromethoxy)phenyl]oxan-4-amine;hydrochloride?
The canonical SMILES for 4-[3-(trifluoromethoxy)phenyl]oxan-4-amine;hydrochloride is Cl.NC1(c2cccc(OC(F)(F)F)c2)CCOCC1.
What is the InChIKey of 4-[3-(trifluoromethoxy)phenyl]oxan-4-amine;hydrochloride?
The InChIKey is VXXZKJCDCMNKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2.ClH/c13-12(14,15)18-10-3-1-2-9(8-10)11(16)4-6-17-7-5-11;/h1-3,8H,4-7,16H2;1H.
What are the key properties of 4-[3-(trifluoromethoxy)phenyl]oxan-4-amine;hydrochloride?
4-[3-(trifluoromethoxy)phenyl]oxan-4-amine;hydrochloride has a molecular weight of 297.70 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethoxy)phenyl]oxan-4-amine;hydrochloride is sourced from PubChem (CID 86811722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).