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

C10H17F3N2O — CID 103367340

IUPAC2-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCCC(O)(CC)CNCC(C#N)C(F)(F)F
InChIInChI=1S/C10H17F3N2O/c1-3-9(16,4-2)7-15-6-8(5-14)10(11,12)13/h8,15-16H,3-4,6-7H2,1-2H3
InChIKeyVLJZNXPLSZQRIF-UHFFFAOYSA-N
MW238.25 g/mol
LogP1.83
Rot. Bonds6

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

2-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103367340) has the molecular formula C10H17F3N2O and a molecular weight of 238.25 g/mol. Its IUPAC name is 2-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103367340
Molecular FormulaC10H17F3N2O
Molecular Weight238.25 g/mol
Exact Mass238.13
IUPAC Name2-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESCCC(O)(CC)CNCC(C#N)C(F)(F)F
InChIInChI=1S/C10H17F3N2O/c1-3-9(16,4-2)7-15-6-8(5-14)10(11,12)13/h8,15-16H,3-4,6-7H2,1-2H3
InChIKeyVLJZNXPLSZQRIF-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

3-[(3,3,3-Trifluoropropylamino)methyl]pentan-3-ol
CID 65111054
2-Methyl-1-(3,3,3-trifluoropropylamino)butan-2-ol
CID 65111139
3-[(2,2,2-Trifluoroethylamino)methyl]pentan-3-ol
CID 65111281
3-[(2,2-Difluoroethylamino)methyl]pentan-3-ol
CID 65111387
3-[(2-Fluoroethylamino)methyl]pentan-3-ol
CID 80694204
3-[(3-Fluoropropylamino)methyl]pentan-3-ol
CID 81107321
3-[(1,1-Difluoropropan-2-ylamino)methyl]pentan-3-ol
CID 102869655
3,3,3-Trifluoro-2-[[(2-hydroxy-2-methylpropyl)amino]methyl]propanenitrile
CID 103367338
3,3,3-Trifluoro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]propanenitrile
CID 103367339
3,3,3-Trifluoro-2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]propanenitrile
CID 103367369
3,3,3-Trifluoro-2-[[(1-hydroxycyclobutyl)methylamino]methyl]propanenitrile
CID 103367595
2-[[[3-(Dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-3,3,3-trifluoropropanenitrile
CID 106147696

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-3,3,3-trifluoropropanenitrile (CID 103367340) is 2-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-3,3,3-trifluoropropanenitrile is CCC(O)(CC)CNCC(C#N)C(F)(F)F.
What is the InChIKey of 2-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is VLJZNXPLSZQRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O/c1-3-9(16,4-2)7-15-6-8(5-14)10(11,12)13/h8,15-16H,3-4,6-7H2,1-2H3.
What are the key properties of 2-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
2-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-3,3,3-trifluoropropanenitrile 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 2-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103367340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).