(NE)-N-[1-[(E)-4,4,4-trifluoro-3-hydroxybut-2-enyl]imidazolidin-2-ylidene]nitramide

C7H9F3N4O3 — CID 135871408

IUPAC(NE)-N-[1-[(E)-4,4,4-trifluoro-3-hydroxybut-2-enyl]imidazolidin-2-ylidene]nitramide
SMILESO=[N+]([O-])/N=C1\NCCN1C/C=C(/O)C(F)(F)F
InChIInChI=1S/C7H9F3N4O3/c8-7(9,10)5(15)1-3-13-4-2-11-6(13)12-14(16)17/h1,15H,2-4H2,(H,11,12)/b5-1+
InChIKeyTVKSRXAFDWNJIR-ORCRQEGFSA-N
MW254.17 g/mol
LogP0.44
Rot. Bonds3

About (NE)-N-[1-[(E)-4,4,4-trifluoro-3-hydroxybut-2-enyl]imidazolidin-2-ylidene]nitramide

(NE)-N-[1-[(E)-4,4,4-trifluoro-3-hydroxybut-2-enyl]imidazolidin-2-ylidene]nitramide (PubChem CID 135871408) has the molecular formula C7H9F3N4O3 and a molecular weight of 254.17 g/mol. Its IUPAC name is (NE)-N-[1-[(E)-4,4,4-trifluoro-3-hydroxybut-2-enyl]imidazolidin-2-ylidene]nitramide.

Molecular Properties

Compound Name(NE)-N-[1-[(E)-4,4,4-trifluoro-3-hydroxybut-2-enyl]imidazolidin-2-ylidene]nitramide
PubChem CID135871408
Molecular FormulaC7H9F3N4O3
Molecular Weight254.17 g/mol
Exact Mass254.06
IUPAC Name(NE)-N-[1-[(E)-4,4,4-trifluoro-3-hydroxybut-2-enyl]imidazolidin-2-ylidene]nitramide
SMILESO=[N+]([O-])/N=C1\NCCN1C/C=C(/O)C(F)(F)F
InChIInChI=1S/C7H9F3N4O3/c8-7(9,10)5(15)1-3-13-4-2-11-6(13)12-14(16)17/h1,15H,2-4H2,(H,11,12)/b5-1+
InChIKeyTVKSRXAFDWNJIR-ORCRQEGFSA-N
XLogP0.44
TPSA91.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-but-3-ynylimidazolidin-2-ylidene)nitramide
CID 139622045
(NE)-N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]imidazolidin-2-ylidene]nitramide
CID 136756344
(NZ)-N-[1-[2-(4-chlorophenoxy)ethyl]imidazolidin-2-ylidene]nitramide
CID 135804940
(NZ)-N-[1-[[2-(trifluoromethyl)phenyl]iminomethyl]imidazolidin-2-ylidene]nitramide
CID 135773316
(NZ)-N-(1-butanoylimidazolidin-2-ylidene)nitramide
CID 135804938
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;propan-2-one
CID 136598165
(2Z)-N,N-dimethyl-2-nitroiminoimidazolidine-1-carboxamide
CID 135804934
N,N-dimethyl-2-nitroiminoimidazolidine-1-carboxamide
CID 152748473
(NZ)-N-[1-(dimethoxymethyl)imidazolidin-2-ylidene]nitramide
CID 135588828
N-[1-[(2-fluorophenyl)methoxyiminomethyl]imidazolidin-2-ylidene]nitramide
CID 139624544
N-[1-(4-nitrophenyl)imidazolidin-2-ylidene]nitramide
CID 152747111
(NZ)-N-[1-[(2-methylphenyl)iminomethyl]imidazolidin-2-ylidene]nitramide
CID 135773311

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[(E)-4,4,4-trifluoro-3-hydroxybut-2-enyl]imidazolidin-2-ylidene]nitramide?
The IUPAC name of (NE)-N-[1-[(E)-4,4,4-trifluoro-3-hydroxybut-2-enyl]imidazolidin-2-ylidene]nitramide (CID 135871408) is (NE)-N-[1-[(E)-4,4,4-trifluoro-3-hydroxybut-2-enyl]imidazolidin-2-ylidene]nitramide.
What is the SMILES notation for (NE)-N-[1-[(E)-4,4,4-trifluoro-3-hydroxybut-2-enyl]imidazolidin-2-ylidene]nitramide?
The canonical SMILES for (NE)-N-[1-[(E)-4,4,4-trifluoro-3-hydroxybut-2-enyl]imidazolidin-2-ylidene]nitramide is O=[N+]([O-])/N=C1\NCCN1C/C=C(/O)C(F)(F)F.
What is the InChIKey of (NE)-N-[1-[(E)-4,4,4-trifluoro-3-hydroxybut-2-enyl]imidazolidin-2-ylidene]nitramide?
The InChIKey is TVKSRXAFDWNJIR-ORCRQEGFSA-N. The full InChI is InChI=1S/C7H9F3N4O3/c8-7(9,10)5(15)1-3-13-4-2-11-6(13)12-14(16)17/h1,15H,2-4H2,(H,11,12)/b5-1+.
What are the key properties of (NE)-N-[1-[(E)-4,4,4-trifluoro-3-hydroxybut-2-enyl]imidazolidin-2-ylidene]nitramide?
(NE)-N-[1-[(E)-4,4,4-trifluoro-3-hydroxybut-2-enyl]imidazolidin-2-ylidene]nitramide has a molecular weight of 254.17 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[(E)-4,4,4-trifluoro-3-hydroxybut-2-enyl]imidazolidin-2-ylidene]nitramide is sourced from PubChem (CID 135871408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).