4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]oxan-4-amine;dihydrochloride

C11H14Cl2F4N2O — CID 159662815

IUPAC4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]oxan-4-amine;dihydrochloride
SMILESCl.Cl.NC1(c2cnc(C(F)(F)F)c(F)c2)CCOCC1
InChIInChI=1S/C11H12F4N2O.2ClH/c12-8-5-7(6-17-9(8)11(13,14)15)10(16)1-3-18-4-2-10;;/h5-6H,1-4,16H2;2*1H
InChIKeyJEVHWWZWGMWMMD-UHFFFAOYSA-N
MW337.14 g/mol
LogP3.05
Rot. Bonds1

About 4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]oxan-4-amine;dihydrochloride

4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]oxan-4-amine;dihydrochloride (PubChem CID 159662815) has the molecular formula C11H14Cl2F4N2O and a molecular weight of 337.14 g/mol. Its IUPAC name is 4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]oxan-4-amine;dihydrochloride.

Molecular Properties

Compound Name4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]oxan-4-amine;dihydrochloride
PubChem CID159662815
Molecular FormulaC11H14Cl2F4N2O
Molecular Weight337.14 g/mol
Exact Mass336.04
IUPAC Name4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]oxan-4-amine;dihydrochloride
SMILESCl.Cl.NC1(c2cnc(C(F)(F)F)c(F)c2)CCOCC1
InChIInChI=1S/C11H12F4N2O.2ClH/c12-8-5-7(6-17-9(8)11(13,14)15)10(16)1-3-18-4-2-10;;/h5-6H,1-4,16H2;2*1H
InChIKeyJEVHWWZWGMWMMD-UHFFFAOYSA-N
XLogP3.05
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.14
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]oxan-4-amine;dihydrochloride?
The IUPAC name of 4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]oxan-4-amine;dihydrochloride (CID 159662815) is 4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]oxan-4-amine;dihydrochloride.
What is the SMILES notation for 4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]oxan-4-amine;dihydrochloride?
The canonical SMILES for 4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]oxan-4-amine;dihydrochloride is Cl.Cl.NC1(c2cnc(C(F)(F)F)c(F)c2)CCOCC1.
What is the InChIKey of 4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]oxan-4-amine;dihydrochloride?
The InChIKey is JEVHWWZWGMWMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N2O.2ClH/c12-8-5-7(6-17-9(8)11(13,14)15)10(16)1-3-18-4-2-10;;/h5-6H,1-4,16H2;2*1H.
What are the key properties of 4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]oxan-4-amine;dihydrochloride?
4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]oxan-4-amine;dihydrochloride has a molecular weight of 337.14 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]oxan-4-amine;dihydrochloride is sourced from PubChem (CID 159662815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).