2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]acetonitrile

C6H6F3N — CID 139388964

IUPAC2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]acetonitrile
SMILES[2H]C([2H])(C#N)C1(C(F)(F)F)CC1
InChIInChI=1S/C6H6F3N/c7-6(8,9)5(1-2-5)3-4-10/h1-3H2/i3D2
InChIKeyJYMXYBIKCBNMNO-SMZGMGDZSA-N
MW151.13 g/mol
LogP2.24
Rot. Bonds1

About 2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]acetonitrile

2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]acetonitrile (PubChem CID 139388964) has the molecular formula C6H6F3N and a molecular weight of 151.13 g/mol. Its IUPAC name is 2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]acetonitrile
PubChem CID139388964
Molecular FormulaC6H6F3N
Molecular Weight151.13 g/mol
Exact Mass151.06
IUPAC Name2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]acetonitrile
SMILES[2H]C([2H])(C#N)C1(C(F)(F)F)CC1
InChIInChI=1S/C6H6F3N/c7-6(8,9)5(1-2-5)3-4-10/h1-3H2/i3D2
InChIKeyJYMXYBIKCBNMNO-SMZGMGDZSA-N
XLogP2.24
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.13
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[1,1,2,2-tetradeuterio-2-[1-(trifluoromethyl)cyclopropyl]ethyl] methanesulfonate
CID 139389390
2-[1-(trifluoromethyl)cyclopropyl]acetaldehyde
CID 131117989
[1-(trifluoromethyl)cyclopropyl]methanesulfinyl chloride
CID 165461488
1-(bromomethyl)-1-(trifluoromethyl)cyclopentane
CID 121208299
N'-hydroxy-2-[1-(trifluoromethyl)cyclopropyl]ethanimidamide
CID 169105569
N-[4-(cyanomethyl)-4-(trifluoromethyl)cyclohexylidene]-2-methylpropane-2-sulfinamide
CID 163295871
N-hydroxy-2-[1-(trifluoromethyl)cyclopropyl]acetamide
CID 130944302
[1-(trifluoromethyl)cyclopropyl]methyl carbamate
CID 151400404
(2R)-2-amino-3-[1-(trifluoromethyl)cyclopropyl]propan-1-ol
CID 163242845
N'-[[1-(trifluoromethyl)cyclopropyl]methyl]ethanimidamide
CID 130626225
N-[[1-(trifluoromethyl)cyclopropyl]methyl]acetamide
CID 131039188
1-(2-methylpropoxymethyl)-1-(trifluoromethyl)cyclopropane
CID 176677829

Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]acetonitrile?
The IUPAC name of 2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]acetonitrile (CID 139388964) is 2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]acetonitrile.
What is the SMILES notation for 2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]acetonitrile?
The canonical SMILES for 2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]acetonitrile is [2H]C([2H])(C#N)C1(C(F)(F)F)CC1.
What is the InChIKey of 2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]acetonitrile?
The InChIKey is JYMXYBIKCBNMNO-SMZGMGDZSA-N. The full InChI is InChI=1S/C6H6F3N/c7-6(8,9)5(1-2-5)3-4-10/h1-3H2/i3D2.
What are the key properties of 2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]acetonitrile?
2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]acetonitrile has a molecular weight of 151.13 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuterio-2-[1-(trifluoromethyl)cyclopropyl]acetonitrile is sourced from PubChem (CID 139388964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).