3-[(3,5-dimethyl-1-adamantyl)amino]-1,1,1-trifluoropropan-2-ol

C15H24F3NO — CID 79998041

IUPAC3-[(3,5-dimethyl-1-adamantyl)amino]-1,1,1-trifluoropropan-2-ol
SMILESCC12CC3CC(C)(C1)CC(NCC(O)C(F)(F)F)(C3)C2
InChIInChI=1S/C15H24F3NO/c1-12-3-10-4-13(2,7-12)9-14(5-10,8-12)19-6-11(20)15(16,17)18/h10-11,19-20H,3-9H2,1-2H3
InChIKeyRHMHBHQZWKWGSZ-UHFFFAOYSA-N
MW291.36 g/mol
LogP3.25
Rot. Bonds3

About 3-[(3,5-dimethyl-1-adamantyl)amino]-1,1,1-trifluoropropan-2-ol

3-[(3,5-dimethyl-1-adamantyl)amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 79998041) has the molecular formula C15H24F3NO and a molecular weight of 291.36 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1-adamantyl)amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1-adamantyl)amino]-1,1,1-trifluoropropan-2-ol
PubChem CID79998041
Molecular FormulaC15H24F3NO
Molecular Weight291.36 g/mol
Exact Mass291.18
IUPAC Name3-[(3,5-dimethyl-1-adamantyl)amino]-1,1,1-trifluoropropan-2-ol
SMILESCC12CC3CC(C)(C1)CC(NCC(O)C(F)(F)F)(C3)C2
InChIInChI=1S/C15H24F3NO/c1-12-3-10-4-13(2,7-12)9-14(5-10,8-12)19-6-11(20)15(16,17)18/h10-11,19-20H,3-9H2,1-2H3
InChIKeyRHMHBHQZWKWGSZ-UHFFFAOYSA-N
XLogP3.25
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1-adamantyl)amino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[(3,5-dimethyl-1-adamantyl)amino]-1,1,1-trifluoropropan-2-ol (CID 79998041) is 3-[(3,5-dimethyl-1-adamantyl)amino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[(3,5-dimethyl-1-adamantyl)amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[(3,5-dimethyl-1-adamantyl)amino]-1,1,1-trifluoropropan-2-ol is CC12CC3CC(C)(C1)CC(NCC(O)C(F)(F)F)(C3)C2.
What is the InChIKey of 3-[(3,5-dimethyl-1-adamantyl)amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is RHMHBHQZWKWGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3NO/c1-12-3-10-4-13(2,7-12)9-14(5-10,8-12)19-6-11(20)15(16,17)18/h10-11,19-20H,3-9H2,1-2H3.
What are the key properties of 3-[(3,5-dimethyl-1-adamantyl)amino]-1,1,1-trifluoropropan-2-ol?
3-[(3,5-dimethyl-1-adamantyl)amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 291.36 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1-adamantyl)amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 79998041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).