N-[2-[(E)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]cyclobutanecarboxamide

C13H14F3N3O2 — CID 115911689

IUPACN-[2-[(E)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]cyclobutanecarboxamide
SMILESN/C(=N/O)c1cc(C(F)(F)F)ccc1NC(=O)C1CCC1
InChIInChI=1S/C13H14F3N3O2/c14-13(15,16)8-4-5-10(9(6-8)11(17)19-21)18-12(20)7-2-1-3-7/h4-7,21H,1-3H2,(H2,17,19)(H,18,20)
InChIKeyHRZRBCRHAZSRSY-UHFFFAOYSA-N
MW301.27 g/mol
LogP2.54
Rot. Bonds3

About N-[2-[(E)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]cyclobutanecarboxamide

N-[2-[(E)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]cyclobutanecarboxamide (PubChem CID 115911689) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is N-[2-[(E)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[(E)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]cyclobutanecarboxamide
PubChem CID115911689
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC NameN-[2-[(E)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]cyclobutanecarboxamide
SMILESN/C(=N/O)c1cc(C(F)(F)F)ccc1NC(=O)C1CCC1
InChIInChI=1S/C13H14F3N3O2/c14-13(15,16)8-4-5-10(9(6-8)11(17)19-21)18-12(20)7-2-1-3-7/h4-7,21H,1-3H2,(H2,17,19)(H,18,20)
InChIKeyHRZRBCRHAZSRSY-UHFFFAOYSA-N
XLogP2.54
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[2-[(E)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]cyclobutanecarboxamide (CID 115911689) is N-[2-[(E)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[2-[(E)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[2-[(E)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]cyclobutanecarboxamide is N/C(=N/O)c1cc(C(F)(F)F)ccc1NC(=O)C1CCC1.
What is the InChIKey of N-[2-[(E)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]cyclobutanecarboxamide?
The InChIKey is HRZRBCRHAZSRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c14-13(15,16)8-4-5-10(9(6-8)11(17)19-21)18-12(20)7-2-1-3-7/h4-7,21H,1-3H2,(H2,17,19)(H,18,20).
What are the key properties of N-[2-[(E)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]cyclobutanecarboxamide?
N-[2-[(E)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]cyclobutanecarboxamide has a molecular weight of 301.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-N'-hydroxycarbamimidoyl]-4-(trifluoromethyl)phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 115911689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).