2-chloro-3-fluoro-N-[1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide

C13H15ClFN3O2 — CID 81461993

IUPAC2-chloro-3-fluoro-N-[1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide
SMILESN/C(=N/O)C1(NC(=O)c2cccc(F)c2Cl)CCCC1
InChIInChI=1S/C13H15ClFN3O2/c14-10-8(4-3-5-9(10)15)11(19)17-13(12(16)18-20)6-1-2-7-13/h3-5,20H,1-2,6-7H2,(H2,16,18)(H,17,19)
InChIKeyPKKGTFPQKCNFJJ-UHFFFAOYSA-N
MW299.73 g/mol
LogP2.27
Rot. Bonds3

About 2-chloro-3-fluoro-N-[1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide

2-chloro-3-fluoro-N-[1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide (PubChem CID 81461993) has the molecular formula C13H15ClFN3O2 and a molecular weight of 299.73 g/mol. Its IUPAC name is 2-chloro-3-fluoro-N-[1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide.

Molecular Properties

Compound Name2-chloro-3-fluoro-N-[1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide
PubChem CID81461993
Molecular FormulaC13H15ClFN3O2
Molecular Weight299.73 g/mol
Exact Mass299.08
IUPAC Name2-chloro-3-fluoro-N-[1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide
SMILESN/C(=N/O)C1(NC(=O)c2cccc(F)c2Cl)CCCC1
InChIInChI=1S/C13H15ClFN3O2/c14-10-8(4-3-5-9(10)15)11(19)17-13(12(16)18-20)6-1-2-7-13/h3-5,20H,1-2,6-7H2,(H2,16,18)(H,17,19)
InChIKeyPKKGTFPQKCNFJJ-UHFFFAOYSA-N
XLogP2.27
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 52.27
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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Related Compounds

2-bromo-6-fluoro-N-[1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide
CID 114560764
4-bromo-3-fluoro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]benzamide
CID 76914012
5-chloro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]thiophene-2-carboxamide
CID 76938327
4-bromo-2-hydroxy-N-[1-(N'-hydroxycarbamimidoyl)cyclopentyl]benzamide
CID 76922754
3-chloro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]-4-methylthiophene-2-carboxamide
CID 103404973
N-[1-[(E)-N'-hydroxycarbamimidoyl]cyclohexyl]pyridazine-4-carboxamide
CID 104671949
N-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclopentyl]-3,6-dimethylpyridazine-4-carboxamide
CID 104671945
N-(1-carbamothioylcyclopentyl)-5-chloro-2-fluorobenzamide
CID 61119919
2-chloro-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide
CID 115456051
3-bromo-5-chloro-N-[1-[(E)-N'-hydroxycarbamimidoyl]cyclohexyl]benzamide
CID 107940507
1-[[(2-chloro-3-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435717
1-[(2-fluorobenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81164018

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-N-[1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide?
The IUPAC name of 2-chloro-3-fluoro-N-[1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide (CID 81461993) is 2-chloro-3-fluoro-N-[1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide.
What is the SMILES notation for 2-chloro-3-fluoro-N-[1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide?
The canonical SMILES for 2-chloro-3-fluoro-N-[1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide is N/C(=N/O)C1(NC(=O)c2cccc(F)c2Cl)CCCC1.
What is the InChIKey of 2-chloro-3-fluoro-N-[1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide?
The InChIKey is PKKGTFPQKCNFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O2/c14-10-8(4-3-5-9(10)15)11(19)17-13(12(16)18-20)6-1-2-7-13/h3-5,20H,1-2,6-7H2,(H2,16,18)(H,17,19).
What are the key properties of 2-chloro-3-fluoro-N-[1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide?
2-chloro-3-fluoro-N-[1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide has a molecular weight of 299.73 g/mol, XLogP of 2.27, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-N-[1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide is sourced from PubChem (CID 81461993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).