3,5-difluoro-N'-hydroxy-4-(2-methylpentoxy)benzenecarboximidamide

C13H18F2N2O2 — CID 103283904

IUPAC3,5-difluoro-N'-hydroxy-4-(2-methylpentoxy)benzenecarboximidamide
SMILESCCCC(C)COc1c(F)cc(C(N)=NO)cc1F
InChIInChI=1S/C13H18F2N2O2/c1-3-4-8(2)7-19-12-10(14)5-9(6-11(12)15)13(16)17-18/h5-6,8,18H,3-4,7H2,1-2H3,(H2,16,17)
InChIKeyYXBCKCKMVQMZQN-UHFFFAOYSA-N
MW272.29 g/mol
LogP2.87
Rot. Bonds6

About 3,5-difluoro-N'-hydroxy-4-(2-methylpentoxy)benzenecarboximidamide

3,5-difluoro-N'-hydroxy-4-(2-methylpentoxy)benzenecarboximidamide (PubChem CID 103283904) has the molecular formula C13H18F2N2O2 and a molecular weight of 272.29 g/mol. Its IUPAC name is 3,5-difluoro-N'-hydroxy-4-(2-methylpentoxy)benzenecarboximidamide.

Molecular Properties

Compound Name3,5-difluoro-N'-hydroxy-4-(2-methylpentoxy)benzenecarboximidamide
PubChem CID103283904
Molecular FormulaC13H18F2N2O2
Molecular Weight272.29 g/mol
Exact Mass272.13
IUPAC Name3,5-difluoro-N'-hydroxy-4-(2-methylpentoxy)benzenecarboximidamide
SMILESCCCC(C)COc1c(F)cc(C(N)=NO)cc1F
InChIInChI=1S/C13H18F2N2O2/c1-3-4-8(2)7-19-12-10(14)5-9(6-11(12)15)13(16)17-18/h5-6,8,18H,3-4,7H2,1-2H3,(H2,16,17)
InChIKeyYXBCKCKMVQMZQN-UHFFFAOYSA-N
XLogP2.87
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 52.87
H-Bond Donors ≤ 52
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'-hydroxy-3,5-dimethyl-4-(2-methylpentoxy)benzenecarboximidamide
CID 77068937
3,5-difluoro-4-hexoxy-N'-hydroxybenzenecarboximidamide
CID 81285934
3-fluoro-N'-hydroxy-4-(2-methylpentoxymethyl)benzenecarboximidamide
CID 103283920
4-(cyclopropylmethoxy)-3,5-difluoro-N'-hydroxybenzenecarboximidamide
CID 81285641
N'-hydroxy-4-(2-methylpentoxymethyl)benzenecarboximidamide
CID 103283917
N'-hydroxy-5-(2-methylpentoxy)-2-(trifluoromethyl)benzenecarboximidamide
CID 103283898
4-(cyclopentylmethoxy)-3,5-difluoro-N'-hydroxybenzenecarboximidamide
CID 81283453
N'-hydroxy-2-(2-methylpentoxy)-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 103283887
N-[[3,5-difluoro-4-(2-methylpentoxy)phenyl]methyl]-2-methoxyethanamine
CID 79884084
3,5-difluoro-N'-hydroxy-4-(1-hydroxypropan-2-ylsulfanyl)benzenecarboximidamide
CID 113373827
N'-hydroxy-4-methyl-3-pentan-2-yloxybenzenecarboximidamide
CID 107892897
3,5-dimethoxy-4-(2-methylpentoxy)benzoic acid
CID 62265882

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N'-hydroxy-4-(2-methylpentoxy)benzenecarboximidamide?
The IUPAC name of 3,5-difluoro-N'-hydroxy-4-(2-methylpentoxy)benzenecarboximidamide (CID 103283904) is 3,5-difluoro-N'-hydroxy-4-(2-methylpentoxy)benzenecarboximidamide.
What is the SMILES notation for 3,5-difluoro-N'-hydroxy-4-(2-methylpentoxy)benzenecarboximidamide?
The canonical SMILES for 3,5-difluoro-N'-hydroxy-4-(2-methylpentoxy)benzenecarboximidamide is CCCC(C)COc1c(F)cc(C(N)=NO)cc1F.
What is the InChIKey of 3,5-difluoro-N'-hydroxy-4-(2-methylpentoxy)benzenecarboximidamide?
The InChIKey is YXBCKCKMVQMZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2/c1-3-4-8(2)7-19-12-10(14)5-9(6-11(12)15)13(16)17-18/h5-6,8,18H,3-4,7H2,1-2H3,(H2,16,17).
What are the key properties of 3,5-difluoro-N'-hydroxy-4-(2-methylpentoxy)benzenecarboximidamide?
3,5-difluoro-N'-hydroxy-4-(2-methylpentoxy)benzenecarboximidamide has a molecular weight of 272.29 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N'-hydroxy-4-(2-methylpentoxy)benzenecarboximidamide is sourced from PubChem (CID 103283904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).