N-[amino-[3-(trifluoromethyl)cyclobut-2-en-1-yl]methylidene]-2-fluoro-4-(trifluoromethyl)benzamide

C14H9F7N2O — CID 122546061

IUPACN-[amino-[3-(trifluoromethyl)cyclobut-2-en-1-yl]methylidene]-2-fluoro-4-(trifluoromethyl)benzamide
SMILESN/C(=N\C(=O)c1ccc(C(F)(F)F)cc1F)C1C=C(C(F)(F)F)C1
InChIInChI=1S/C14H9F7N2O/c15-10-5-7(13(16,17)18)1-2-9(10)12(24)23-11(22)6-3-8(4-6)14(19,20)21/h1-3,5-6H,4H2,(H2,22,23,24)
InChIKeyLZKBROAPVNESPC-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.85
Rot. Bonds2

About N-[amino-[3-(trifluoromethyl)cyclobut-2-en-1-yl]methylidene]-2-fluoro-4-(trifluoromethyl)benzamide

N-[amino-[3-(trifluoromethyl)cyclobut-2-en-1-yl]methylidene]-2-fluoro-4-(trifluoromethyl)benzamide (PubChem CID 122546061) has the molecular formula C14H9F7N2O and a molecular weight of 354.23 g/mol. Its IUPAC name is N-[amino-[3-(trifluoromethyl)cyclobut-2-en-1-yl]methylidene]-2-fluoro-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[amino-[3-(trifluoromethyl)cyclobut-2-en-1-yl]methylidene]-2-fluoro-4-(trifluoromethyl)benzamide
PubChem CID122546061
Molecular FormulaC14H9F7N2O
Molecular Weight354.23 g/mol
Exact Mass354.06
IUPAC NameN-[amino-[3-(trifluoromethyl)cyclobut-2-en-1-yl]methylidene]-2-fluoro-4-(trifluoromethyl)benzamide
SMILESN/C(=N\C(=O)c1ccc(C(F)(F)F)cc1F)C1C=C(C(F)(F)F)C1
InChIInChI=1S/C14H9F7N2O/c15-10-5-7(13(16,17)18)1-2-9(10)12(24)23-11(22)6-3-8(4-6)14(19,20)21/h1-3,5-6H,4H2,(H2,22,23,24)
InChIKeyLZKBROAPVNESPC-UHFFFAOYSA-N
XLogP3.85
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[3-(trifluoromethyl)cyclobut-2-en-1-yl]methylidene]-2-fluoro-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[amino-[3-(trifluoromethyl)cyclobut-2-en-1-yl]methylidene]-2-fluoro-4-(trifluoromethyl)benzamide (CID 122546061) is N-[amino-[3-(trifluoromethyl)cyclobut-2-en-1-yl]methylidene]-2-fluoro-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[amino-[3-(trifluoromethyl)cyclobut-2-en-1-yl]methylidene]-2-fluoro-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[amino-[3-(trifluoromethyl)cyclobut-2-en-1-yl]methylidene]-2-fluoro-4-(trifluoromethyl)benzamide is N/C(=N\C(=O)c1ccc(C(F)(F)F)cc1F)C1C=C(C(F)(F)F)C1.
What is the InChIKey of N-[amino-[3-(trifluoromethyl)cyclobut-2-en-1-yl]methylidene]-2-fluoro-4-(trifluoromethyl)benzamide?
The InChIKey is LZKBROAPVNESPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F7N2O/c15-10-5-7(13(16,17)18)1-2-9(10)12(24)23-11(22)6-3-8(4-6)14(19,20)21/h1-3,5-6H,4H2,(H2,22,23,24).
What are the key properties of N-[amino-[3-(trifluoromethyl)cyclobut-2-en-1-yl]methylidene]-2-fluoro-4-(trifluoromethyl)benzamide?
N-[amino-[3-(trifluoromethyl)cyclobut-2-en-1-yl]methylidene]-2-fluoro-4-(trifluoromethyl)benzamide has a molecular weight of 354.23 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[3-(trifluoromethyl)cyclobut-2-en-1-yl]methylidene]-2-fluoro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 122546061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).