N-(4-chloro-2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide

C12H15ClFN3O2 — CID 76926139

IUPACN-(4-chloro-2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
SMILESCCCC(C(=O)Nc1ccc(Cl)cc1F)C(N)=NO
InChIInChI=1S/C12H15ClFN3O2/c1-2-3-8(11(15)17-19)12(18)16-10-5-4-7(13)6-9(10)14/h4-6,8,19H,2-3H2,1H3,(H2,15,17)(H,16,18)
InChIKeyBFLGZQDQEGSHSI-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.58
Rot. Bonds5

About N-(4-chloro-2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide

N-(4-chloro-2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide (PubChem CID 76926139) has the molecular formula C12H15ClFN3O2 and a molecular weight of 287.72 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
PubChem CID76926139
Molecular FormulaC12H15ClFN3O2
Molecular Weight287.72 g/mol
Exact Mass287.08
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
SMILESCCCC(C(=O)Nc1ccc(Cl)cc1F)C(N)=NO
InChIInChI=1S/C12H15ClFN3O2/c1-2-3-8(11(15)17-19)12(18)16-10-5-4-7(13)6-9(10)14/h4-6,8,19H,2-3H2,1H3,(H2,15,17)(H,16,18)
InChIKeyBFLGZQDQEGSHSI-UHFFFAOYSA-N
XLogP2.58
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.58
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

N-(4-chloro-2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76926138
N-(4-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76925914
N-(3-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926784
N-(2-fluoro-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76926222
N-(2,3-dichlorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76925185
N-(2-ethylphenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76924737
(2S)-2-amino-N-(4-chloro-2-fluorophenyl)hexanamide
CID 103830888
2-[(Z)-N'-hydroxycarbamimidoyl]-N-(2,4,5-trifluorophenyl)butanamide
CID 55117974
N-[(3,4-difluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926592
N-(4-acetamidophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926369
N-[2-(dimethylamino)phenyl]-2-[(Z)-N'-hydroxycarbamimidoyl]pentanamide
CID 106760589
N-[1-(3-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926302

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide (CID 76926139) is N-(4-chloro-2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide is CCCC(C(=O)Nc1ccc(Cl)cc1F)C(N)=NO.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide?
The InChIKey is BFLGZQDQEGSHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3O2/c1-2-3-8(11(15)17-19)12(18)16-10-5-4-7(13)6-9(10)14/h4-6,8,19H,2-3H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide?
N-(4-chloro-2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide has a molecular weight of 287.72 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide is sourced from PubChem (CID 76926139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).