4-(2,2,2-trifluoroethyl)oxan-4-amine;hydrochloride

C7H13ClF3NO — CID 146049992

IUPAC4-(2,2,2-trifluoroethyl)oxan-4-amine;hydrochloride
SMILESCl.NC1(CC(F)(F)F)CCOCC1
InChIInChI=1S/C7H12F3NO.ClH/c8-7(9,10)5-6(11)1-3-12-4-2-6;/h1-5,11H2;1H
InChIKeyPIPSJNDWXYKQIU-UHFFFAOYSA-N
MW219.63 g/mol
LogP1.87
Rot. Bonds1

About 4-(2,2,2-trifluoroethyl)oxan-4-amine;hydrochloride

4-(2,2,2-trifluoroethyl)oxan-4-amine;hydrochloride (PubChem CID 146049992) has the molecular formula C7H13ClF3NO and a molecular weight of 219.63 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethyl)oxan-4-amine;hydrochloride.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethyl)oxan-4-amine;hydrochloride
PubChem CID146049992
Molecular FormulaC7H13ClF3NO
Molecular Weight219.63 g/mol
Exact Mass219.06
IUPAC Name4-(2,2,2-trifluoroethyl)oxan-4-amine;hydrochloride
SMILESCl.NC1(CC(F)(F)F)CCOCC1
InChIInChI=1S/C7H12F3NO.ClH/c8-7(9,10)5-6(11)1-3-12-4-2-6;/h1-5,11H2;1H
InChIKeyPIPSJNDWXYKQIU-UHFFFAOYSA-N
XLogP1.87
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.63
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethyl)oxan-4-amine;hydrochloride?
The IUPAC name of 4-(2,2,2-trifluoroethyl)oxan-4-amine;hydrochloride (CID 146049992) is 4-(2,2,2-trifluoroethyl)oxan-4-amine;hydrochloride.
What is the SMILES notation for 4-(2,2,2-trifluoroethyl)oxan-4-amine;hydrochloride?
The canonical SMILES for 4-(2,2,2-trifluoroethyl)oxan-4-amine;hydrochloride is Cl.NC1(CC(F)(F)F)CCOCC1.
What is the InChIKey of 4-(2,2,2-trifluoroethyl)oxan-4-amine;hydrochloride?
The InChIKey is PIPSJNDWXYKQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO.ClH/c8-7(9,10)5-6(11)1-3-12-4-2-6;/h1-5,11H2;1H.
What are the key properties of 4-(2,2,2-trifluoroethyl)oxan-4-amine;hydrochloride?
4-(2,2,2-trifluoroethyl)oxan-4-amine;hydrochloride has a molecular weight of 219.63 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethyl)oxan-4-amine;hydrochloride is sourced from PubChem (CID 146049992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).