2-bromo-3-fluoro-N'-hydroxy-4-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide

C15H21BrFN3O — CID 107536051

IUPAC2-bromo-3-fluoro-N'-hydroxy-4-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
SMILESCC(C)C1CCN(c2ccc(/C(N)=N/O)c(Br)c2F)CC1
InChIInChI=1S/C15H21BrFN3O/c1-9(2)10-5-7-20(8-6-10)12-4-3-11(15(18)19-21)13(16)14(12)17/h3-4,9-10,21H,5-8H2,1-2H3,(H2,18,19)
InChIKeyFWVNRFHXWZKJTN-UHFFFAOYSA-N
MW358.26 g/mol
LogP3.56
Rot. Bonds3

About 2-bromo-3-fluoro-N'-hydroxy-4-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide

2-bromo-3-fluoro-N'-hydroxy-4-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide (PubChem CID 107536051) has the molecular formula C15H21BrFN3O and a molecular weight of 358.26 g/mol. Its IUPAC name is 2-bromo-3-fluoro-N'-hydroxy-4-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-N'-hydroxy-4-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
PubChem CID107536051
Molecular FormulaC15H21BrFN3O
Molecular Weight358.26 g/mol
Exact Mass357.09
IUPAC Name2-bromo-3-fluoro-N'-hydroxy-4-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
SMILESCC(C)C1CCN(c2ccc(/C(N)=N/O)c(Br)c2F)CC1
InChIInChI=1S/C15H21BrFN3O/c1-9(2)10-5-7-20(8-6-10)12-4-3-11(15(18)19-21)13(16)14(12)17/h3-4,9-10,21H,5-8H2,1-2H3,(H2,18,19)
InChIKeyFWVNRFHXWZKJTN-UHFFFAOYSA-N
XLogP3.56
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 53.56
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

2-bromo-4-(3-ethylpiperidin-1-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107535843
2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
CID 107535981
2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536062
2-bromo-4-(4-ethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107534771
2-bromo-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
CID 107278750
3-fluoro-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
CID 77024723
2-bromo-N'-hydroxy-6-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
CID 114883288
2-bromo-4-cyclopentylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107537009
N'-hydroxy-2-methyl-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
CID 81273838
2-bromo-4-[4-(dimethylamino)piperidin-1-yl]-3-fluorobenzenecarboximidamide
CID 107536335
2-bromo-3-fluoro-N'-hydroxy-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide
CID 107536190
2-bromo-N'-hydroxy-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 107278802

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-N'-hydroxy-4-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide?
The IUPAC name of 2-bromo-3-fluoro-N'-hydroxy-4-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide (CID 107536051) is 2-bromo-3-fluoro-N'-hydroxy-4-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide.
What is the SMILES notation for 2-bromo-3-fluoro-N'-hydroxy-4-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide?
The canonical SMILES for 2-bromo-3-fluoro-N'-hydroxy-4-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide is CC(C)C1CCN(c2ccc(/C(N)=N/O)c(Br)c2F)CC1.
What is the InChIKey of 2-bromo-3-fluoro-N'-hydroxy-4-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide?
The InChIKey is FWVNRFHXWZKJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN3O/c1-9(2)10-5-7-20(8-6-10)12-4-3-11(15(18)19-21)13(16)14(12)17/h3-4,9-10,21H,5-8H2,1-2H3,(H2,18,19).
What are the key properties of 2-bromo-3-fluoro-N'-hydroxy-4-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide?
2-bromo-3-fluoro-N'-hydroxy-4-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide has a molecular weight of 358.26 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-N'-hydroxy-4-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide is sourced from PubChem (CID 107536051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).