1-[3,5-bis(trifluoromethoxy)phenyl]-N,2,2-trimethylpropan-1-amine

C14H17F6NO2 — CID 139965827

IUPAC1-[3,5-bis(trifluoromethoxy)phenyl]-N,2,2-trimethylpropan-1-amine
SMILESCNC(c1cc(OC(F)(F)F)cc(OC(F)(F)F)c1)C(C)(C)C
InChIInChI=1S/C14H17F6NO2/c1-12(2,3)11(21-4)8-5-9(22-13(15,16)17)7-10(6-8)23-14(18,19)20/h5-7,11,21H,1-4H3
InChIKeyXYOOZDMBUWVKPH-UHFFFAOYSA-N
MW345.28 g/mol
LogP4.79
Rot. Bonds4

About 1-[3,5-bis(trifluoromethoxy)phenyl]-N,2,2-trimethylpropan-1-amine

1-[3,5-bis(trifluoromethoxy)phenyl]-N,2,2-trimethylpropan-1-amine (PubChem CID 139965827) has the molecular formula C14H17F6NO2 and a molecular weight of 345.28 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethoxy)phenyl]-N,2,2-trimethylpropan-1-amine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethoxy)phenyl]-N,2,2-trimethylpropan-1-amine
PubChem CID139965827
Molecular FormulaC14H17F6NO2
Molecular Weight345.28 g/mol
Exact Mass345.12
IUPAC Name1-[3,5-bis(trifluoromethoxy)phenyl]-N,2,2-trimethylpropan-1-amine
SMILESCNC(c1cc(OC(F)(F)F)cc(OC(F)(F)F)c1)C(C)(C)C
InChIInChI=1S/C14H17F6NO2/c1-12(2,3)11(21-4)8-5-9(22-13(15,16)17)7-10(6-8)23-14(18,19)20/h5-7,11,21H,1-4H3
InChIKeyXYOOZDMBUWVKPH-UHFFFAOYSA-N
XLogP4.79
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethoxy)phenyl]-N,2,2-trimethylpropan-1-amine?
The IUPAC name of 1-[3,5-bis(trifluoromethoxy)phenyl]-N,2,2-trimethylpropan-1-amine (CID 139965827) is 1-[3,5-bis(trifluoromethoxy)phenyl]-N,2,2-trimethylpropan-1-amine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethoxy)phenyl]-N,2,2-trimethylpropan-1-amine?
The canonical SMILES for 1-[3,5-bis(trifluoromethoxy)phenyl]-N,2,2-trimethylpropan-1-amine is CNC(c1cc(OC(F)(F)F)cc(OC(F)(F)F)c1)C(C)(C)C.
What is the InChIKey of 1-[3,5-bis(trifluoromethoxy)phenyl]-N,2,2-trimethylpropan-1-amine?
The InChIKey is XYOOZDMBUWVKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F6NO2/c1-12(2,3)11(21-4)8-5-9(22-13(15,16)17)7-10(6-8)23-14(18,19)20/h5-7,11,21H,1-4H3.
What are the key properties of 1-[3,5-bis(trifluoromethoxy)phenyl]-N,2,2-trimethylpropan-1-amine?
1-[3,5-bis(trifluoromethoxy)phenyl]-N,2,2-trimethylpropan-1-amine has a molecular weight of 345.28 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethoxy)phenyl]-N,2,2-trimethylpropan-1-amine is sourced from PubChem (CID 139965827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).