3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1,1,1-trifluoropropan-2-ol

C12H20F3NO — CID 63899421

IUPAC3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1,1,1-trifluoropropan-2-ol
SMILESCC(NCC(O)C(F)(F)F)C1CC2CCC1C2
InChIInChI=1S/C12H20F3NO/c1-7(16-6-11(17)12(13,14)15)10-5-8-2-3-9(10)4-8/h7-11,16-17H,2-6H2,1H3
InChIKeyJBVKRPBTGOHTSU-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.32
Rot. Bonds4

About 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1,1,1-trifluoropropan-2-ol

3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1,1,1-trifluoropropan-2-ol (PubChem CID 63899421) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1,1,1-trifluoropropan-2-ol
PubChem CID63899421
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1,1,1-trifluoropropan-2-ol
SMILESCC(NCC(O)C(F)(F)F)C1CC2CCC1C2
InChIInChI=1S/C12H20F3NO/c1-7(16-6-11(17)12(13,14)15)10-5-8-2-3-9(10)4-8/h7-11,16-17H,2-6H2,1H3
InChIKeyJBVKRPBTGOHTSU-UHFFFAOYSA-N
XLogP2.32
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1,1,1-trifluoropropan-2-ol (CID 63899421) is 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1,1,1-trifluoropropan-2-ol is CC(NCC(O)C(F)(F)F)C1CC2CCC1C2.
What is the InChIKey of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is JBVKRPBTGOHTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-7(16-6-11(17)12(13,14)15)10-5-8-2-3-9(10)4-8/h7-11,16-17H,2-6H2,1H3.
What are the key properties of 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1,1,1-trifluoropropan-2-ol?
3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 251.29 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 63899421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).