4,4-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanenitrile

C10H17F3N2O — CID 115652687

IUPAC4,4-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanenitrile
SMILESCC(C)(CCC#N)CNCC(O)C(F)(F)F
InChIInChI=1S/C10H17F3N2O/c1-9(2,4-3-5-14)7-15-6-8(16)10(11,12)13/h8,15-16H,3-4,6-7H2,1-2H3
InChIKeyBKGIWOMOKDZJRI-UHFFFAOYSA-N
MW238.25 g/mol
LogP1.83
Rot. Bonds6

About 4,4-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanenitrile

4,4-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanenitrile (PubChem CID 115652687) has the molecular formula C10H17F3N2O and a molecular weight of 238.25 g/mol. Its IUPAC name is 4,4-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanenitrile
PubChem CID115652687
Molecular FormulaC10H17F3N2O
Molecular Weight238.25 g/mol
Exact Mass238.13
IUPAC Name4,4-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanenitrile
SMILESCC(C)(CCC#N)CNCC(O)C(F)(F)F
InChIInChI=1S/C10H17F3N2O/c1-9(2,4-3-5-14)7-15-6-8(16)10(11,12)13/h8,15-16H,3-4,6-7H2,1-2H3
InChIKeyBKGIWOMOKDZJRI-UHFFFAOYSA-N
XLogP1.83
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanenitrile?
The IUPAC name of 4,4-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanenitrile (CID 115652687) is 4,4-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanenitrile.
What is the SMILES notation for 4,4-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanenitrile?
The canonical SMILES for 4,4-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanenitrile is CC(C)(CCC#N)CNCC(O)C(F)(F)F.
What is the InChIKey of 4,4-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanenitrile?
The InChIKey is BKGIWOMOKDZJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O/c1-9(2,4-3-5-14)7-15-6-8(16)10(11,12)13/h8,15-16H,3-4,6-7H2,1-2H3.
What are the key properties of 4,4-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanenitrile?
4,4-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanenitrile has a molecular weight of 238.25 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pentanenitrile is sourced from PubChem (CID 115652687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).