3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanenitrile

C8H13F3N2O — CID 103367032

IUPAC3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanenitrile
SMILESCCC(CO)NCC(C#N)C(F)(F)F
InChIInChI=1S/C8H13F3N2O/c1-2-7(5-14)13-4-6(3-12)8(9,10)11/h6-7,13-14H,2,4-5H2,1H3
InChIKeyANNVCZWKMHMLLP-UHFFFAOYSA-N
MW210.20 g/mol
LogP1.05
Rot. Bonds5

About 3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanenitrile

3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanenitrile (PubChem CID 103367032) has the molecular formula C8H13F3N2O and a molecular weight of 210.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanenitrile
PubChem CID103367032
Molecular FormulaC8H13F3N2O
Molecular Weight210.20 g/mol
Exact Mass210.10
IUPAC Name3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanenitrile
SMILESCCC(CO)NCC(C#N)C(F)(F)F
InChIInChI=1S/C8H13F3N2O/c1-2-7(5-14)13-4-6(3-12)8(9,10)11/h6-7,13-14H,2,4-5H2,1H3
InChIKeyANNVCZWKMHMLLP-UHFFFAOYSA-N
XLogP1.05
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,2,2-Trifluoroethyl)amino]butan-1-ol
CID 43499784
3-(2,2-Difluoroethylamino)-4-hydroxypentanenitrile
CID 169182628
(2R)-2-(tert-butylamino)-4,4-difluorobutan-1-ol
CID 177078690
2-(Tert-butylamino)-4,4-difluorobutan-1-ol
CID 177078692
(2S)-2-(tert-butylamino)-4,4,4-trifluorobutan-1-ol
CID 177078708
(2S)-2-(tert-butylamino)-4,4-difluorobutan-1-ol
CID 177078728
(2R)-2-(tert-butylamino)-4,4,4-trifluorobutan-1-ol
CID 177078733
4,4,4-Trifluoro-2-(propan-2-ylamino)butan-1-ol
CID 177955278
2-(3,3,3-Trifluoropropylamino)butan-1-ol
CID 60687126
2-(2,2-Difluoroethylamino)butan-1-ol
CID 60922929
3-Methyl-2-(2,2,2-trifluoroethylamino)butan-1-ol
CID 61318297
2-(2,2-Difluoroethylamino)-3-methylbutan-1-ol
CID 79249209

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanenitrile (CID 103367032) is 3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanenitrile is CCC(CO)NCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanenitrile?
The InChIKey is ANNVCZWKMHMLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O/c1-2-7(5-14)13-4-6(3-12)8(9,10)11/h6-7,13-14H,2,4-5H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanenitrile?
3,3,3-trifluoro-2-[(1-hydroxybutan-2-ylamino)methyl]propanenitrile has a molecular weight of 210.20 g/mol, XLogP of 1.05, 5 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-[(1-hydroxybutan-2-ylamino)methyl]propanenitrile is sourced from PubChem (CID 103367032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).