3-[2-methylpropyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile

C10H17F3N2O — CID 63900625

IUPAC3-[2-methylpropyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)CC(O)C(F)(F)F
InChIInChI=1S/C10H17F3N2O/c1-8(2)6-15(5-3-4-14)7-9(16)10(11,12)13/h8-9,16H,3,5-7H2,1-2H3
InChIKeyBGXCKAUYXNNAFH-UHFFFAOYSA-N
MW238.25 g/mol
LogP1.78
Rot. Bonds6

About 3-[2-methylpropyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile

3-[2-methylpropyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile (PubChem CID 63900625) has the molecular formula C10H17F3N2O and a molecular weight of 238.25 g/mol. Its IUPAC name is 3-[2-methylpropyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2-methylpropyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile
PubChem CID63900625
Molecular FormulaC10H17F3N2O
Molecular Weight238.25 g/mol
Exact Mass238.13
IUPAC Name3-[2-methylpropyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)CC(O)C(F)(F)F
InChIInChI=1S/C10H17F3N2O/c1-8(2)6-15(5-3-4-14)7-9(16)10(11,12)13/h8-9,16H,3,5-7H2,1-2H3
InChIKeyBGXCKAUYXNNAFH-UHFFFAOYSA-N
XLogP1.78
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile?
The IUPAC name of 3-[2-methylpropyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile (CID 63900625) is 3-[2-methylpropyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile.
What is the SMILES notation for 3-[2-methylpropyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile?
The canonical SMILES for 3-[2-methylpropyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile is CC(C)CN(CCC#N)CC(O)C(F)(F)F.
What is the InChIKey of 3-[2-methylpropyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile?
The InChIKey is BGXCKAUYXNNAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O/c1-8(2)6-15(5-3-4-14)7-9(16)10(11,12)13/h8-9,16H,3,5-7H2,1-2H3.
What are the key properties of 3-[2-methylpropyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile?
3-[2-methylpropyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile has a molecular weight of 238.25 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile is sourced from PubChem (CID 63900625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).