2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetonitrile

C14H16F3N3O — CID 51078356

IUPAC2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C14H16F3N3O/c15-14(16,17)21-13-3-1-12(2-4-13)11-20-9-7-19(6-5-18)8-10-20/h1-4H,6-11H2
InChIKeyKSODVYITVGBVQW-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.23
Rot. Bonds4

About 2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetonitrile

2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetonitrile (PubChem CID 51078356) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is 2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetonitrile
PubChem CID51078356
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C14H16F3N3O/c15-14(16,17)21-13-3-1-12(2-4-13)11-20-9-7-19(6-5-18)8-10-20/h1-4H,6-11H2
InChIKeyKSODVYITVGBVQW-UHFFFAOYSA-N
XLogP2.23
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 118331263
1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 86928582
2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phenol
CID 23081158
1-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 119906729
2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetonitrile
CID 60676643
1-[[4-(trifluoromethoxy)phenyl]methyl]azetidin-3-ol
CID 55169790
3-[[4-(trifluoromethoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane
CID 155353464
N,N-dimethyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propanamide
CID 55626011
1-(2-fluoro-4-pyridinyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 175651707
N-cyclopropyl-2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 55741672
(3R)-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]oxolan-2-one
CID 95152890
1-(2-ethoxyphenyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 2845250

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetonitrile (CID 51078356) is 2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetonitrile is N#CCN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetonitrile?
The InChIKey is KSODVYITVGBVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c15-14(16,17)21-13-3-1-12(2-4-13)11-20-9-7-19(6-5-18)8-10-20/h1-4H,6-11H2.
What are the key properties of 2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetonitrile?
2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetonitrile has a molecular weight of 299.30 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 51078356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).