4-bromo-3-fluoro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]benzamide

C14H17BrFN3O2 — CID 76914012

IUPAC4-bromo-3-fluoro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]benzamide
SMILESNC(=NO)C1(NC(=O)c2ccc(Br)c(F)c2)CCCCC1
InChIInChI=1S/C14H17BrFN3O2/c15-10-5-4-9(8-11(10)16)12(20)18-14(13(17)19-21)6-2-1-3-7-14/h4-5,8,21H,1-3,6-7H2,(H2,17,19)(H,18,20)
InChIKeyKUVLOJKMYBQINF-UHFFFAOYSA-N
MW358.21 g/mol
LogP2.77
Rot. Bonds3

About 4-bromo-3-fluoro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]benzamide

4-bromo-3-fluoro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]benzamide (PubChem CID 76914012) has the molecular formula C14H17BrFN3O2 and a molecular weight of 358.21 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]benzamide.

Molecular Properties

Compound Name4-bromo-3-fluoro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]benzamide
PubChem CID76914012
Molecular FormulaC14H17BrFN3O2
Molecular Weight358.21 g/mol
Exact Mass357.05
IUPAC Name4-bromo-3-fluoro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]benzamide
SMILESNC(=NO)C1(NC(=O)c2ccc(Br)c(F)c2)CCCCC1
InChIInChI=1S/C14H17BrFN3O2/c15-10-5-4-9(8-11(10)16)12(20)18-14(13(17)19-21)6-2-1-3-7-14/h4-5,8,21H,1-3,6-7H2,(H2,17,19)(H,18,20)
InChIKeyKUVLOJKMYBQINF-UHFFFAOYSA-N
XLogP2.77
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 52.77
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
N-[1-[(Z)-N'-hydroxycarbamimidoyl]cycloheptyl]-2-methylpyridine-4-carboxamide
CID 106753929
3-bromo-5-chloro-N-[1-[(E)-N'-hydroxycarbamimidoyl]cyclohexyl]benzamide
CID 107940507
4-bromo-3-fluoro-N-[(1-hydroxycyclohexyl)methyl]benzamide
CID 64865903
N-[1-(aminomethyl)cyclopentyl]-4-bromo-3-fluorobenzamide;hydrochloride
CID 119565325
N-[1-[(E)-N'-hydroxycarbamimidoyl]cyclohexyl]pyridazine-4-carboxamide
CID 104671949
4-bromo-2-hydroxy-N-[1-(N'-hydroxycarbamimidoyl)cyclopentyl]benzamide
CID 76922754
3-[(4-bromo-3-fluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 64889400
2-chloro-3-fluoro-N-[1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide
CID 81461993
3-bromo-N-(1-carbamothioylcyclohexyl)-4-chlorobenzamide
CID 107999039
N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-5-iodothiophene-3-carboxamide
CID 79684643
3-bromo-N-(1-carbamothioylcycloheptyl)-4-chlorobenzamide
CID 107999041

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]benzamide?
The IUPAC name of 4-bromo-3-fluoro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]benzamide (CID 76914012) is 4-bromo-3-fluoro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]benzamide.
What is the SMILES notation for 4-bromo-3-fluoro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]benzamide?
The canonical SMILES for 4-bromo-3-fluoro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]benzamide is NC(=NO)C1(NC(=O)c2ccc(Br)c(F)c2)CCCCC1.
What is the InChIKey of 4-bromo-3-fluoro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]benzamide?
The InChIKey is KUVLOJKMYBQINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3O2/c15-10-5-4-9(8-11(10)16)12(20)18-14(13(17)19-21)6-2-1-3-7-14/h4-5,8,21H,1-3,6-7H2,(H2,17,19)(H,18,20).
What are the key properties of 4-bromo-3-fluoro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]benzamide?
4-bromo-3-fluoro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]benzamide has a molecular weight of 358.21 g/mol, XLogP of 2.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]benzamide is sourced from PubChem (CID 76914012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).