2-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3,3,3-trifluoropropanenitrile

C11H19F3N2O — CID 114164938

IUPAC2-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCCC(CC)(CO)CNCC(C#N)C(F)(F)F
InChIInChI=1S/C11H19F3N2O/c1-3-10(4-2,8-17)7-16-6-9(5-15)11(12,13)14/h9,16-17H,3-4,6-8H2,1-2H3
InChIKeyBXZLZCGQDJZYMQ-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.08
Rot. Bonds7

About 2-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3,3,3-trifluoropropanenitrile

2-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 114164938) has the molecular formula C11H19F3N2O and a molecular weight of 252.28 g/mol. Its IUPAC name is 2-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3,3,3-trifluoropropanenitrile
PubChem CID114164938
Molecular FormulaC11H19F3N2O
Molecular Weight252.28 g/mol
Exact Mass252.14
IUPAC Name2-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCCC(CC)(CO)CNCC(C#N)C(F)(F)F
InChIInChI=1S/C11H19F3N2O/c1-3-10(4-2,8-17)7-16-6-9(5-15)11(12,13)14/h9,16-17H,3-4,6-8H2,1-2H3
InChIKeyBXZLZCGQDJZYMQ-UHFFFAOYSA-N
XLogP2.08
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3,3,3-trifluoropropanenitrile (CID 114164938) is 2-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3,3,3-trifluoropropanenitrile is CCC(CC)(CO)CNCC(C#N)C(F)(F)F.
What is the InChIKey of 2-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is BXZLZCGQDJZYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O/c1-3-10(4-2,8-17)7-16-6-9(5-15)11(12,13)14/h9,16-17H,3-4,6-8H2,1-2H3.
What are the key properties of 2-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3,3,3-trifluoropropanenitrile?
2-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 252.28 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 114164938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).