methyl-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]cyanamide

C6H8F3N3 — CID 158323245

IUPACmethyl-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]cyanamide
SMILESCN/C(=C\N(C)C#N)C(F)(F)F
InChIInChI=1S/C6H8F3N3/c1-11-5(6(7,8)9)3-12(2)4-10/h3,11H,1-2H3/b5-3-
InChIKeyGPCHASDKPAKEEQ-HYXAFXHYSA-N
MW179.14 g/mol
LogP1.02
Rot. Bonds2

About methyl-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]cyanamide

methyl-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]cyanamide (PubChem CID 158323245) has the molecular formula C6H8F3N3 and a molecular weight of 179.14 g/mol. Its IUPAC name is methyl-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]cyanamide.

Molecular Properties

Compound Namemethyl-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]cyanamide
PubChem CID158323245
Molecular FormulaC6H8F3N3
Molecular Weight179.14 g/mol
Exact Mass179.07
IUPAC Namemethyl-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]cyanamide
SMILESCN/C(=C\N(C)C#N)C(F)(F)F
InChIInChI=1S/C6H8F3N3/c1-11-5(6(7,8)9)3-12(2)4-10/h3,11H,1-2H3/b5-3-
InChIKeyGPCHASDKPAKEEQ-HYXAFXHYSA-N
XLogP1.02
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.14
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]cyanamide?
The IUPAC name of methyl-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]cyanamide (CID 158323245) is methyl-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]cyanamide.
What is the SMILES notation for methyl-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]cyanamide?
The canonical SMILES for methyl-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]cyanamide is CN/C(=C\N(C)C#N)C(F)(F)F.
What is the InChIKey of methyl-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]cyanamide?
The InChIKey is GPCHASDKPAKEEQ-HYXAFXHYSA-N. The full InChI is InChI=1S/C6H8F3N3/c1-11-5(6(7,8)9)3-12(2)4-10/h3,11H,1-2H3/b5-3-.
What are the key properties of methyl-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]cyanamide?
methyl-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]cyanamide has a molecular weight of 179.14 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]cyanamide is sourced from PubChem (CID 158323245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).