4-[[2-(aminomethyl)-3,3,3-trifluoropropyl]-methylamino]butan-2-ol

C9H19F3N2O — CID 103366461

IUPAC4-[[2-(aminomethyl)-3,3,3-trifluoropropyl]-methylamino]butan-2-ol
SMILESCC(O)CCN(C)CC(CN)C(F)(F)F
InChIInChI=1S/C9H19F3N2O/c1-7(15)3-4-14(2)6-8(5-13)9(10,11)12/h7-8,15H,3-6,13H2,1-2H3
InChIKeyHSHHYUVLDMHWOY-UHFFFAOYSA-N
MW228.26 g/mol
LogP0.83
Rot. Bonds6

About 4-[[2-(aminomethyl)-3,3,3-trifluoropropyl]-methylamino]butan-2-ol

4-[[2-(aminomethyl)-3,3,3-trifluoropropyl]-methylamino]butan-2-ol (PubChem CID 103366461) has the molecular formula C9H19F3N2O and a molecular weight of 228.26 g/mol. Its IUPAC name is 4-[[2-(aminomethyl)-3,3,3-trifluoropropyl]-methylamino]butan-2-ol.

Molecular Properties

Compound Name4-[[2-(aminomethyl)-3,3,3-trifluoropropyl]-methylamino]butan-2-ol
PubChem CID103366461
Molecular FormulaC9H19F3N2O
Molecular Weight228.26 g/mol
Exact Mass228.14
IUPAC Name4-[[2-(aminomethyl)-3,3,3-trifluoropropyl]-methylamino]butan-2-ol
SMILESCC(O)CCN(C)CC(CN)C(F)(F)F
InChIInChI=1S/C9H19F3N2O/c1-7(15)3-4-14(2)6-8(5-13)9(10,11)12/h7-8,15H,3-6,13H2,1-2H3
InChIKeyHSHHYUVLDMHWOY-UHFFFAOYSA-N
XLogP0.83
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(aminomethyl)-3,3,3-trifluoropropyl]-methylamino]butan-2-ol?
The IUPAC name of 4-[[2-(aminomethyl)-3,3,3-trifluoropropyl]-methylamino]butan-2-ol (CID 103366461) is 4-[[2-(aminomethyl)-3,3,3-trifluoropropyl]-methylamino]butan-2-ol.
What is the SMILES notation for 4-[[2-(aminomethyl)-3,3,3-trifluoropropyl]-methylamino]butan-2-ol?
The canonical SMILES for 4-[[2-(aminomethyl)-3,3,3-trifluoropropyl]-methylamino]butan-2-ol is CC(O)CCN(C)CC(CN)C(F)(F)F.
What is the InChIKey of 4-[[2-(aminomethyl)-3,3,3-trifluoropropyl]-methylamino]butan-2-ol?
The InChIKey is HSHHYUVLDMHWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F3N2O/c1-7(15)3-4-14(2)6-8(5-13)9(10,11)12/h7-8,15H,3-6,13H2,1-2H3.
What are the key properties of 4-[[2-(aminomethyl)-3,3,3-trifluoropropyl]-methylamino]butan-2-ol?
4-[[2-(aminomethyl)-3,3,3-trifluoropropyl]-methylamino]butan-2-ol has a molecular weight of 228.26 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(aminomethyl)-3,3,3-trifluoropropyl]-methylamino]butan-2-ol is sourced from PubChem (CID 103366461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).