N'-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]ethanimidamide

C6H8F3N3 — CID 167221961

IUPACN'-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]ethanimidamide
SMILESC=N/C=C(\N=C(/C)N)C(F)(F)F
InChIInChI=1S/C6H8F3N3/c1-4(10)12-5(3-11-2)6(7,8)9/h3H,2H2,1H3,(H2,10,12)/b5-3-
InChIKeyLSRBOTXQUWOAEB-HYXAFXHYSA-N
MW179.15 g/mol
LogP1.47
Rot. Bonds2

About N'-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]ethanimidamide

N'-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]ethanimidamide (PubChem CID 167221961) has the molecular formula C6H8F3N3 and a molecular weight of 179.15 g/mol. Its IUPAC name is N'-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]ethanimidamide.

Molecular Properties

Compound NameN'-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]ethanimidamide
PubChem CID167221961
Molecular FormulaC6H8F3N3
Molecular Weight179.15 g/mol
Exact Mass179.07
IUPAC NameN'-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]ethanimidamide
SMILESC=N/C=C(\N=C(/C)N)C(F)(F)F
InChIInChI=1S/C6H8F3N3/c1-4(10)12-5(3-11-2)6(7,8)9/h3H,2H2,1H3,(H2,10,12)/b5-3-
InChIKeyLSRBOTXQUWOAEB-HYXAFXHYSA-N
XLogP1.47
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.15
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]ethanimidamide?
The IUPAC name of N'-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]ethanimidamide (CID 167221961) is N'-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]ethanimidamide.
What is the SMILES notation for N'-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]ethanimidamide?
The canonical SMILES for N'-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]ethanimidamide is C=N/C=C(\N=C(/C)N)C(F)(F)F.
What is the InChIKey of N'-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]ethanimidamide?
The InChIKey is LSRBOTXQUWOAEB-HYXAFXHYSA-N. The full InChI is InChI=1S/C6H8F3N3/c1-4(10)12-5(3-11-2)6(7,8)9/h3H,2H2,1H3,(H2,10,12)/b5-3-.
What are the key properties of N'-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]ethanimidamide?
N'-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]ethanimidamide has a molecular weight of 179.15 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]ethanimidamide is sourced from PubChem (CID 167221961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).