2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]propanedinitrile

C13H8F4N4O3 — CID 168541403

IUPAC2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(OCC(F)(F)C(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H8F4N4O3/c14-12(15)13(16,17)7-24-11-2-9(1-10(3-11)21(22)23)20-6-8(4-18)5-19/h1-3,6,12,20H,7H2
InChIKeyPJLFRTYTHKLXGV-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.22
Rot. Bonds7

About 2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]propanedinitrile

2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]propanedinitrile (PubChem CID 168541403) has the molecular formula C13H8F4N4O3 and a molecular weight of 344.22 g/mol. Its IUPAC name is 2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]propanedinitrile
PubChem CID168541403
Molecular FormulaC13H8F4N4O3
Molecular Weight344.22 g/mol
Exact Mass344.05
IUPAC Name2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(OCC(F)(F)C(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H8F4N4O3/c14-12(15)13(16,17)7-24-11-2-9(1-10(3-11)21(22)23)20-6-8(4-18)5-19/h1-3,6,12,20H,7H2
InChIKeyPJLFRTYTHKLXGV-UHFFFAOYSA-N
XLogP3.22
TPSA111.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(3,5-dimethylphenoxy)-5-nitroanilino]methylidene]propanedinitrile
CID 168543167
2,5-dichloro-N-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]benzamide
CID 19579663
1-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19678332
1-(2,5-dimethylphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea
CID 19678321
1-(2,5-dimethoxyphenyl)-3-[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]thiourea
CID 19678327
5-nitro-2-(2,2,3,3-tetrafluoropropoxy)benzaldehyde
CID 29004907
1-fluoro-3-nitro-5-(2,2,2-trifluoroethoxy)benzene
CID 80753207
methyl 5-benzyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19678377
1-(3,5-dimethoxyphenyl)-3-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]thiourea
CID 19678262
N-(3-methylbutyl)-3-nitro-5-propoxyaniline
CID 80723536
2-[(2,6-dichloro-4-nitroanilino)methylidene]propanedinitrile
CID 168511701
2-[(4-ethoxy-3-nitroanilino)methylidene]propanedinitrile
CID 168543300

Frequently Asked Questions

What is the IUPAC name of 2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]propanedinitrile (CID 168541403) is 2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1cc(OCC(F)(F)C(F)F)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]propanedinitrile?
The InChIKey is PJLFRTYTHKLXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4N4O3/c14-12(15)13(16,17)7-24-11-2-9(1-10(3-11)21(22)23)20-6-8(4-18)5-19/h1-3,6,12,20H,7H2.
What are the key properties of 2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]propanedinitrile?
2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]propanedinitrile has a molecular weight of 344.22 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168541403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).