2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoropropanenitrile

C10H17F3N2O — CID 103367403

IUPAC2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCCC(CCO)CNCC(C#N)C(F)(F)F
InChIInChI=1S/C10H17F3N2O/c1-2-8(3-4-16)6-15-7-9(5-14)10(11,12)13/h8-9,15-16H,2-4,6-7H2,1H3
InChIKeyMJUSAQOTFKONGR-UHFFFAOYSA-N
MW238.25 g/mol
LogP1.69
Rot. Bonds7

About 2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoropropanenitrile

2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103367403) has the molecular formula C10H17F3N2O and a molecular weight of 238.25 g/mol. Its IUPAC name is 2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103367403
Molecular FormulaC10H17F3N2O
Molecular Weight238.25 g/mol
Exact Mass238.13
IUPAC Name2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCCC(CCO)CNCC(C#N)C(F)(F)F
InChIInChI=1S/C10H17F3N2O/c1-2-8(3-4-16)6-15-7-9(5-14)10(11,12)13/h8-9,15-16H,2-4,6-7H2,1H3
InChIKeyMJUSAQOTFKONGR-UHFFFAOYSA-N
XLogP1.69
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoropropanenitrile (CID 103367403) is 2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoropropanenitrile is CCC(CCO)CNCC(C#N)C(F)(F)F.
What is the InChIKey of 2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is MJUSAQOTFKONGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O/c1-2-8(3-4-16)6-15-7-9(5-14)10(11,12)13/h8-9,15-16H,2-4,6-7H2,1H3.
What are the key properties of 2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 238.25 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103367403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).