3,3,3-trifluoro-2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]propanenitrile

C10H17F3N2O — CID 103367239

IUPAC3,3,3-trifluoro-2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]propanenitrile
SMILESCCC(CC)(CO)NCC(C#N)C(F)(F)F
InChIInChI=1S/C10H17F3N2O/c1-3-9(4-2,7-16)15-6-8(5-14)10(11,12)13/h8,15-16H,3-4,6-7H2,1-2H3
InChIKeyDPQGHIVBCMIIJO-UHFFFAOYSA-N
MW238.25 g/mol
LogP1.83
Rot. Bonds6

About 3,3,3-trifluoro-2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]propanenitrile

3,3,3-trifluoro-2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]propanenitrile (PubChem CID 103367239) has the molecular formula C10H17F3N2O and a molecular weight of 238.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]propanenitrile
PubChem CID103367239
Molecular FormulaC10H17F3N2O
Molecular Weight238.25 g/mol
Exact Mass238.13
IUPAC Name3,3,3-trifluoro-2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]propanenitrile
SMILESCCC(CC)(CO)NCC(C#N)C(F)(F)F
InChIInChI=1S/C10H17F3N2O/c1-3-9(4-2,7-16)15-6-8(5-14)10(11,12)13/h8,15-16H,3-4,6-7H2,1-2H3
InChIKeyDPQGHIVBCMIIJO-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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Related Compounds

2,4-Dimethyl-2-(2,2,2-trifluoroethylamino)pentan-1-ol
CID 61045283
2-Ethyl-2-(2,2,2-trifluoroethylamino)butan-1-ol
CID 61047491
3-Ethyl-2-(2,2,2-trifluoroethylamino)pentan-1-ol
CID 61317520
3-Methyl-2-(2,2,2-trifluoroethylamino)pentan-1-ol
CID 61319551
2,3-Dimethyl-2-(2,2,2-trifluoroethylamino)butan-1-ol
CID 62487591
2-(2,2-Difluoroethylamino)-2-ethylbutan-1-ol
CID 62518519
2-Ethyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butan-1-ol
CID 63900668
2-Methyl-2-(3,3,3-trifluoropropylamino)butan-1-ol
CID 64553552
2-Ethyl-2-(3,3,3-trifluoropropylamino)butan-1-ol
CID 64555211
2-Ethyl-2-[2-(trifluoromethoxy)ethylamino]butan-1-ol
CID 65805402
2-Ethyl-2-(2-fluoroethylamino)butan-1-ol
CID 80694043
2-Ethyl-2-(3-fluoropropylamino)butan-1-ol
CID 81106337

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]propanenitrile (CID 103367239) is 3,3,3-trifluoro-2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]propanenitrile is CCC(CC)(CO)NCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]propanenitrile?
The InChIKey is DPQGHIVBCMIIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O/c1-3-9(4-2,7-16)15-6-8(5-14)10(11,12)13/h8,15-16H,3-4,6-7H2,1-2H3.
What are the key properties of 3,3,3-trifluoro-2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]propanenitrile?
3,3,3-trifluoro-2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]propanenitrile 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 3,3,3-trifluoro-2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]propanenitrile is sourced from PubChem (CID 103367239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).