N-(5-bromo-2,4-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide

C12H14BrF2N3O2 — CID 102854625

IUPACN-(5-bromo-2,4-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1cc(Br)c(F)cc1F)/C(N)=N/O
InChIInChI=1S/C12H14BrF2N3O2/c1-5(2)10(11(16)18-20)12(19)17-9-3-6(13)7(14)4-8(9)15/h3-5,10,20H,1-2H3,(H2,16,18)(H,17,19)
InChIKeyTYGNAFXXYUZALY-UHFFFAOYSA-N
MW350.16 g/mol
LogP2.68
Rot. Bonds4

About N-(5-bromo-2,4-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide

N-(5-bromo-2,4-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide (PubChem CID 102854625) has the molecular formula C12H14BrF2N3O2 and a molecular weight of 350.16 g/mol. Its IUPAC name is N-(5-bromo-2,4-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-(5-bromo-2,4-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
PubChem CID102854625
Molecular FormulaC12H14BrF2N3O2
Molecular Weight350.16 g/mol
Exact Mass349.02
IUPAC NameN-(5-bromo-2,4-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1cc(Br)c(F)cc1F)/C(N)=N/O
InChIInChI=1S/C12H14BrF2N3O2/c1-5(2)10(11(16)18-20)12(19)17-9-3-6(13)7(14)4-8(9)15/h3-5,10,20H,1-2H3,(H2,16,18)(H,17,19)
InChIKeyTYGNAFXXYUZALY-UHFFFAOYSA-N
XLogP2.68
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.16
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-(2-bromo-5-methoxyphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 77069948
N-(2-bromo-5-chloro-4-methylphenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
CID 104724960
N-(4-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925915
2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methylsulfanylphenyl)butanamide
CID 107645748
(2S)-2-amino-N-(4-bromo-2,5-difluorophenyl)propanamide
CID 107611709
N-(3-bromo-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 77011754
N-(3-chloro-4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925189
2-(N'-hydroxycarbamimidoyl)-N-(4-methoxy-2-methylphenyl)-3-methylbutanamide
CID 76951056
2-[(Z)-N'-hydroxycarbamimidoyl]-N-(2,4,5-trifluorophenyl)butanamide
CID 55117974
N-(3-fluoro-4-methoxyphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925497
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3-methylphenyl)butanamide
CID 76925473
2-acetamido-N-(5-bromo-2,4-difluorophenyl)-3-sulfanylpropanamide
CID 107769972

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2,4-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide?
The IUPAC name of N-(5-bromo-2,4-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide (CID 102854625) is N-(5-bromo-2,4-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide.
What is the SMILES notation for N-(5-bromo-2,4-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide?
The canonical SMILES for N-(5-bromo-2,4-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide is CC(C)C(C(=O)Nc1cc(Br)c(F)cc1F)/C(N)=N/O.
What is the InChIKey of N-(5-bromo-2,4-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide?
The InChIKey is TYGNAFXXYUZALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2N3O2/c1-5(2)10(11(16)18-20)12(19)17-9-3-6(13)7(14)4-8(9)15/h3-5,10,20H,1-2H3,(H2,16,18)(H,17,19).
What are the key properties of N-(5-bromo-2,4-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide?
N-(5-bromo-2,4-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide has a molecular weight of 350.16 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2,4-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide is sourced from PubChem (CID 102854625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).