2-(2-methoxyiminopropyl)-2-(3,3,3-trifluoropropyl)propanedinitrile

C10H12F3N3O — CID 71367842

IUPAC2-(2-methoxyiminopropyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCON=C(C)CC(C#N)(C#N)CCC(F)(F)F
InChIInChI=1S/C10H12F3N3O/c1-8(16-17-2)5-9(6-14,7-15)3-4-10(11,12)13/h3-5H2,1-2H3
InChIKeyLWXZXWMQBDTWDK-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.77
Rot. Bonds5

About 2-(2-methoxyiminopropyl)-2-(3,3,3-trifluoropropyl)propanedinitrile

2-(2-methoxyiminopropyl)-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 71367842) has the molecular formula C10H12F3N3O and a molecular weight of 247.22 g/mol. Its IUPAC name is 2-(2-methoxyiminopropyl)-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-(2-methoxyiminopropyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID71367842
Molecular FormulaC10H12F3N3O
Molecular Weight247.22 g/mol
Exact Mass247.09
IUPAC Name2-(2-methoxyiminopropyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCON=C(C)CC(C#N)(C#N)CCC(F)(F)F
InChIInChI=1S/C10H12F3N3O/c1-8(16-17-2)5-9(6-14,7-15)3-4-10(11,12)13/h3-5H2,1-2H3
InChIKeyLWXZXWMQBDTWDK-UHFFFAOYSA-N
XLogP2.77
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,3-dicyano-6,6,6-trifluorohexanoate
CID 58586383
2-[(2Z)-2-(2,2-difluoropropoxyimino)but-3-enyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 143079590
2-(3-oxobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 58879046
2-(2-fluoroethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 87395428
cyclohexyl 3,3-dicyano-6,6,6-trifluorohexanoate
CID 58586410
2-N,5-N-dimethoxyhexane-2,5-diimine
CID 13034305
2-(4-chlorobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 87395514
2-[[[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]amino]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 89173871
2-[3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoro-3-(trifluoromethyl)nonyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 174505409
methyl 3,3-dicyano-6,6,6-trifluoro-2-methylhexanoate
CID 58586391
(E)-1,1,1-trifluoro-N-methoxypropan-2-imine;bis((Z)-1,1,1-trifluoro-N-methoxypropan-2-imine)
CID 172954181
2-(pyrimidin-5-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 87697058

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyiminopropyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-(2-methoxyiminopropyl)-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 71367842) is 2-(2-methoxyiminopropyl)-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-(2-methoxyiminopropyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-(2-methoxyiminopropyl)-2-(3,3,3-trifluoropropyl)propanedinitrile is CON=C(C)CC(C#N)(C#N)CCC(F)(F)F.
What is the InChIKey of 2-(2-methoxyiminopropyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is LWXZXWMQBDTWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O/c1-8(16-17-2)5-9(6-14,7-15)3-4-10(11,12)13/h3-5H2,1-2H3.
What are the key properties of 2-(2-methoxyiminopropyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-(2-methoxyiminopropyl)-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 247.22 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyiminopropyl)-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 71367842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).