[3,5-bis(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine

C14H15F6NO — CID 118086233

IUPAC[3,5-bis(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine
SMILESNC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCOCC1
InChIInChI=1S/C14H15F6NO/c15-13(16,17)10-5-9(6-11(7-10)14(18,19)20)12(21)8-1-3-22-4-2-8/h5-8,12H,1-4,21H2
InChIKeyVRNQAXRYKLUANB-UHFFFAOYSA-N
MW327.27 g/mol
LogP4.15
Rot. Bonds2

About [3,5-bis(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine

[3,5-bis(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine (PubChem CID 118086233) has the molecular formula C14H15F6NO and a molecular weight of 327.27 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine
PubChem CID118086233
Molecular FormulaC14H15F6NO
Molecular Weight327.27 g/mol
Exact Mass327.11
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine
SMILESNC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCOCC1
InChIInChI=1S/C14H15F6NO/c15-13(16,17)10-5-9(6-11(7-10)14(18,19)20)12(21)8-1-3-22-4-2-8/h5-8,12H,1-4,21H2
InChIKeyVRNQAXRYKLUANB-UHFFFAOYSA-N
XLogP4.15
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine (CID 118086233) is [3,5-bis(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine is NC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCOCC1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine?
The InChIKey is VRNQAXRYKLUANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F6NO/c15-13(16,17)10-5-9(6-11(7-10)14(18,19)20)12(21)8-1-3-22-4-2-8/h5-8,12H,1-4,21H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine?
[3,5-bis(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine has a molecular weight of 327.27 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine is sourced from PubChem (CID 118086233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).