1-(4-amino-1,1,1-trifluorobutan-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol

C11H22F3N3O — CID 66054207

IUPAC1-(4-amino-1,1,1-trifluorobutan-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1C(CCN)C(F)(F)F
InChIInChI=1S/C11H22F3N3O/c1-16(2)6-8-5-9(18)7-17(8)10(3-4-15)11(12,13)14/h8-10,18H,3-7,15H2,1-2H3
InChIKeyXJPHOWKQYYIIBW-UHFFFAOYSA-N
MW269.31 g/mol
LogP0.26
Rot. Bonds5

About 1-(4-amino-1,1,1-trifluorobutan-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol

1-(4-amino-1,1,1-trifluorobutan-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol (PubChem CID 66054207) has the molecular formula C11H22F3N3O and a molecular weight of 269.31 g/mol. Its IUPAC name is 1-(4-amino-1,1,1-trifluorobutan-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(4-amino-1,1,1-trifluorobutan-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
PubChem CID66054207
Molecular FormulaC11H22F3N3O
Molecular Weight269.31 g/mol
Exact Mass269.17
IUPAC Name1-(4-amino-1,1,1-trifluorobutan-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1C(CCN)C(F)(F)F
InChIInChI=1S/C11H22F3N3O/c1-16(2)6-8-5-9(18)7-17(8)10(3-4-15)11(12,13)14/h8-10,18H,3-7,15H2,1-2H3
InChIKeyXJPHOWKQYYIIBW-UHFFFAOYSA-N
XLogP0.26
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,1,1-trifluorobutan-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of 1-(4-amino-1,1,1-trifluorobutan-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol (CID 66054207) is 1-(4-amino-1,1,1-trifluorobutan-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-(4-amino-1,1,1-trifluorobutan-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-(4-amino-1,1,1-trifluorobutan-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol is CN(C)CC1CC(O)CN1C(CCN)C(F)(F)F.
What is the InChIKey of 1-(4-amino-1,1,1-trifluorobutan-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The InChIKey is XJPHOWKQYYIIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3N3O/c1-16(2)6-8-5-9(18)7-17(8)10(3-4-15)11(12,13)14/h8-10,18H,3-7,15H2,1-2H3.
What are the key properties of 1-(4-amino-1,1,1-trifluorobutan-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
1-(4-amino-1,1,1-trifluorobutan-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol has a molecular weight of 269.31 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,1,1-trifluorobutan-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 66054207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).