2-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]acetonitrile

C9H14F3N3O — CID 63900880

IUPAC2-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(CC(O)C(F)(F)F)CC1
InChIInChI=1S/C9H14F3N3O/c10-9(11,12)8(16)7-15-5-3-14(2-1-13)4-6-15/h8,16H,2-7H2
InChIKeyPFQCXBXIFJXKKT-UHFFFAOYSA-N
MW237.22 g/mol
LogP0.05
Rot. Bonds3

About 2-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]acetonitrile

2-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]acetonitrile (PubChem CID 63900880) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is 2-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]acetonitrile
PubChem CID63900880
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC Name2-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(CC(O)C(F)(F)F)CC1
InChIInChI=1S/C9H14F3N3O/c10-9(11,12)8(16)7-15-5-3-14(2-1-13)4-6-15/h8,16H,2-7H2
InChIKeyPFQCXBXIFJXKKT-UHFFFAOYSA-N
XLogP0.05
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoro-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]propan-2-ol
CID 2782952
1,1,1-trifluoro-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 2765894
1,1,1-trifluoro-3-[4-(2-methylpropyl)piperazin-1-yl]propan-2-ol
CID 63900205
3-(azocan-1-yl)-1,1,1-trifluoropropan-2-ol
CID 63901840
(2R)-1,1,1-trifluoro-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 1479938
methyl 2-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]acetate
CID 99859022
1,1,1-trifluoro-3-(4-hydroxyiminopiperidin-1-yl)propan-2-ol
CID 63899653
1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carboxylic acid
CID 63900261
1,1,1-trifluoro-3-(4-propylpiperidin-1-yl)propan-2-ol
CID 63902467
(2S)-3-(4-benzhydrylpiperazin-1-yl)-1,1,1-trifluoropropan-2-ol
CID 6975605
(2R)-1,1,1-trifluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 28775333
4-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]butanenitrile
CID 95309198

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]acetonitrile (CID 63900880) is 2-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]acetonitrile is N#CCN1CCN(CC(O)C(F)(F)F)CC1.
What is the InChIKey of 2-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]acetonitrile?
The InChIKey is PFQCXBXIFJXKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c10-9(11,12)8(16)7-15-5-3-14(2-1-13)4-6-15/h8,16H,2-7H2.
What are the key properties of 2-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]acetonitrile?
2-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]acetonitrile has a molecular weight of 237.22 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 63900880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).