4-[3-fluoro-4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]-N'-hydroxybenzenecarboximidamide;hydrochloride

C20H18ClFN4O2 — CID 135407882

IUPAC4-[3-fluoro-4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]-N'-hydroxybenzenecarboximidamide;hydrochloride
SMILESCl.N/C(=N/O)c1ccc(-c2ccc(-c3ccc(/C(N)=N\O)cc3)c(F)c2)cc1
InChIInChI=1S/C20H17FN4O2.ClH/c21-18-11-16(12-1-5-14(6-2-12)19(22)24-26)9-10-17(18)13-3-7-15(8-4-13)20(23)25-27;/h1-11,26-27H,(H2,22,24)(H2,23,25);1H
InChIKeyPWKKGGWLUKMHOJ-UHFFFAOYSA-N
MW400.84 g/mol
LogP3.77
Rot. Bonds4

About 4-[3-fluoro-4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]-N'-hydroxybenzenecarboximidamide;hydrochloride

4-[3-fluoro-4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]-N'-hydroxybenzenecarboximidamide;hydrochloride (PubChem CID 135407882) has the molecular formula C20H18ClFN4O2 and a molecular weight of 400.84 g/mol. Its IUPAC name is 4-[3-fluoro-4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]-N'-hydroxybenzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[3-fluoro-4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]-N'-hydroxybenzenecarboximidamide;hydrochloride
PubChem CID135407882
Molecular FormulaC20H18ClFN4O2
Molecular Weight400.84 g/mol
Exact Mass400.11
IUPAC Name4-[3-fluoro-4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]-N'-hydroxybenzenecarboximidamide;hydrochloride
SMILESCl.N/C(=N/O)c1ccc(-c2ccc(-c3ccc(/C(N)=N\O)cc3)c(F)c2)cc1
InChIInChI=1S/C20H17FN4O2.ClH/c21-18-11-16(12-1-5-14(6-2-12)19(22)24-26)9-10-17(18)13-3-7-15(8-4-13)20(23)25-27;/h1-11,26-27H,(H2,22,24)(H2,23,25);1H
InChIKeyPWKKGGWLUKMHOJ-UHFFFAOYSA-N
XLogP3.77
TPSA117.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]phenyl]benzenecarboximidamide
CID 71745689
N'-hydroxy-4-(4-hydroxyphenyl)benzenecarboximidamide
CID 4071161
3-fluoro-N',4-dihydroxybenzenecarboximidamide
CID 135741555
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129
2-fluoro-1-[3-fluoro-4-(4-methylphenyl)phenyl]-4-(4-methylphenyl)benzene;methane
CID 161341950
3-bromo-4-fluoro-N'-hydroxybenzenecarboximidamide
CID 2756972
N'-hydroxy-4-phenyl-3-(trifluoromethyl)benzenecarboximidamide
CID 87478935
4-(4-chlorophenyl)-2-fluoro-1-(4-fluorophenyl)benzene
CID 176837829
4-[4-(3,4-difluorophenyl)-2-fluorophenyl]phenol
CID 175346756
N'-hydroxy-4-[5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]selenophen-2-yl]benzenecarboximidamide
CID 140559080
N'-hydroxy-3-phenylbenzenecarboximidamide
CID 6023857
3-fluoro-N'-hydroxy-4-pyrrolidin-1-ylbenzenecarboximidamide
CID 43658117

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]-N'-hydroxybenzenecarboximidamide;hydrochloride?
The IUPAC name of 4-[3-fluoro-4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]-N'-hydroxybenzenecarboximidamide;hydrochloride (CID 135407882) is 4-[3-fluoro-4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]-N'-hydroxybenzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-[3-fluoro-4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]-N'-hydroxybenzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-[3-fluoro-4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]-N'-hydroxybenzenecarboximidamide;hydrochloride is Cl.N/C(=N/O)c1ccc(-c2ccc(-c3ccc(/C(N)=N\O)cc3)c(F)c2)cc1.
What is the InChIKey of 4-[3-fluoro-4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]-N'-hydroxybenzenecarboximidamide;hydrochloride?
The InChIKey is PWKKGGWLUKMHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2.ClH/c21-18-11-16(12-1-5-14(6-2-12)19(22)24-26)9-10-17(18)13-3-7-15(8-4-13)20(23)25-27;/h1-11,26-27H,(H2,22,24)(H2,23,25);1H.
What are the key properties of 4-[3-fluoro-4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]-N'-hydroxybenzenecarboximidamide;hydrochloride?
4-[3-fluoro-4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]-N'-hydroxybenzenecarboximidamide;hydrochloride has a molecular weight of 400.84 g/mol, XLogP of 3.77, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]phenyl]-N'-hydroxybenzenecarboximidamide;hydrochloride is sourced from PubChem (CID 135407882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).