N-(5-amino-5-hydroxyiminopentyl)-3,4,5-trifluorobenzamide

C12H14F3N3O2 — CID 77036928

IUPACN-(5-amino-5-hydroxyiminopentyl)-3,4,5-trifluorobenzamide
SMILESNC(CCCCNC(=O)c1cc(F)c(F)c(F)c1)=NO
InChIInChI=1S/C12H14F3N3O2/c13-8-5-7(6-9(14)11(8)15)12(19)17-4-2-1-3-10(16)18-20/h5-6,20H,1-4H2,(H2,16,18)(H,17,19)
InChIKeyNDUYKDCJRDXEDX-UHFFFAOYSA-N
MW289.26 g/mol
LogP1.75
Rot. Bonds6

About N-(5-amino-5-hydroxyiminopentyl)-3,4,5-trifluorobenzamide

N-(5-amino-5-hydroxyiminopentyl)-3,4,5-trifluorobenzamide (PubChem CID 77036928) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is N-(5-amino-5-hydroxyiminopentyl)-3,4,5-trifluorobenzamide.

Molecular Properties

Compound NameN-(5-amino-5-hydroxyiminopentyl)-3,4,5-trifluorobenzamide
PubChem CID77036928
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC NameN-(5-amino-5-hydroxyiminopentyl)-3,4,5-trifluorobenzamide
SMILESNC(CCCCNC(=O)c1cc(F)c(F)c(F)c1)=NO
InChIInChI=1S/C12H14F3N3O2/c13-8-5-7(6-9(14)11(8)15)12(19)17-4-2-1-3-10(16)18-20/h5-6,20H,1-4H2,(H2,16,18)(H,17,19)
InChIKeyNDUYKDCJRDXEDX-UHFFFAOYSA-N
XLogP1.75
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-amino-5-hydroxyiminopentyl)-3,4,5-trifluorobenzamide?
The IUPAC name of N-(5-amino-5-hydroxyiminopentyl)-3,4,5-trifluorobenzamide (CID 77036928) is N-(5-amino-5-hydroxyiminopentyl)-3,4,5-trifluorobenzamide.
What is the SMILES notation for N-(5-amino-5-hydroxyiminopentyl)-3,4,5-trifluorobenzamide?
The canonical SMILES for N-(5-amino-5-hydroxyiminopentyl)-3,4,5-trifluorobenzamide is NC(CCCCNC(=O)c1cc(F)c(F)c(F)c1)=NO.
What is the InChIKey of N-(5-amino-5-hydroxyiminopentyl)-3,4,5-trifluorobenzamide?
The InChIKey is NDUYKDCJRDXEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c13-8-5-7(6-9(14)11(8)15)12(19)17-4-2-1-3-10(16)18-20/h5-6,20H,1-4H2,(H2,16,18)(H,17,19).
What are the key properties of N-(5-amino-5-hydroxyiminopentyl)-3,4,5-trifluorobenzamide?
N-(5-amino-5-hydroxyiminopentyl)-3,4,5-trifluorobenzamide has a molecular weight of 289.26 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-5-hydroxyiminopentyl)-3,4,5-trifluorobenzamide is sourced from PubChem (CID 77036928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).