2-[(1-adamantylamino)methyl]-3,3,3-trifluoropropanoic acid

C14H20F3NO2 — CID 103231295

IUPAC2-[(1-adamantylamino)methyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CNC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C14H20F3NO2/c15-14(16,17)11(12(19)20)7-18-13-4-8-1-9(5-13)3-10(2-8)6-13/h8-11,18H,1-7H2,(H,19,20)
InChIKeyGUHYVBSSBWLEKK-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.81
Rot. Bonds4

About 2-[(1-adamantylamino)methyl]-3,3,3-trifluoropropanoic acid

2-[(1-adamantylamino)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103231295) has the molecular formula C14H20F3NO2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[(1-adamantylamino)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(1-adamantylamino)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103231295
Molecular FormulaC14H20F3NO2
Molecular Weight291.31 g/mol
Exact Mass291.14
IUPAC Name2-[(1-adamantylamino)methyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CNC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C14H20F3NO2/c15-14(16,17)11(12(19)20)7-18-13-4-8-1-9(5-13)3-10(2-8)6-13/h8-11,18H,1-7H2,(H,19,20)
InChIKeyGUHYVBSSBWLEKK-UHFFFAOYSA-N
XLogP2.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-adamantylamino)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(1-adamantylamino)methyl]-3,3,3-trifluoropropanoic acid (CID 103231295) is 2-[(1-adamantylamino)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(1-adamantylamino)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(1-adamantylamino)methyl]-3,3,3-trifluoropropanoic acid is O=C(O)C(CNC12CC3CC(CC(C3)C1)C2)C(F)(F)F.
What is the InChIKey of 2-[(1-adamantylamino)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is GUHYVBSSBWLEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO2/c15-14(16,17)11(12(19)20)7-18-13-4-8-1-9(5-13)3-10(2-8)6-13/h8-11,18H,1-7H2,(H,19,20).
What are the key properties of 2-[(1-adamantylamino)methyl]-3,3,3-trifluoropropanoic acid?
2-[(1-adamantylamino)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 291.31 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-adamantylamino)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103231295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).