2-bromo-3-fluoro-4-(2-methylazepan-1-yl)benzenecarboximidamide

C14H19BrFN3 — CID 107536513

IUPAC2-bromo-3-fluoro-4-(2-methylazepan-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCCCCC2C)c(F)c1Br
InChIInChI=1S/C14H19BrFN3/c1-9-5-3-2-4-8-19(9)11-7-6-10(14(17)18)12(15)13(11)16/h6-7,9H,2-5,8H2,1H3,(H3,17,18)
InChIKeyVMXKVZNFOSBSNC-UHFFFAOYSA-N
MW328.23 g/mol
LogP3.64
Rot. Bonds2

About 2-bromo-3-fluoro-4-(2-methylazepan-1-yl)benzenecarboximidamide

2-bromo-3-fluoro-4-(2-methylazepan-1-yl)benzenecarboximidamide (PubChem CID 107536513) has the molecular formula C14H19BrFN3 and a molecular weight of 328.23 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(2-methylazepan-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(2-methylazepan-1-yl)benzenecarboximidamide
PubChem CID107536513
Molecular FormulaC14H19BrFN3
Molecular Weight328.23 g/mol
Exact Mass327.07
IUPAC Name2-bromo-3-fluoro-4-(2-methylazepan-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCCCCC2C)c(F)c1Br
InChIInChI=1S/C14H19BrFN3/c1-9-5-3-2-4-8-19(9)11-7-6-10(14(17)18)12(15)13(11)16/h6-7,9H,2-5,8H2,1H3,(H3,17,18)
InChIKeyVMXKVZNFOSBSNC-UHFFFAOYSA-N
XLogP3.64
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3-fluoro-4-(2-propylpiperidin-1-yl)benzenecarboximidamide
CID 107536563
2-bromo-3-fluoro-4-(3-methylpyrrolidin-1-yl)benzenecarboximidamide
CID 107536352
4-bromo-2-(2-methylpyrrolidin-1-yl)benzenecarboximidamide
CID 114904446
4-methoxy-2-(2-methylazepan-1-yl)benzenecarboximidamide
CID 81302848
2-bromo-4-[4-(dimethylamino)piperidin-1-yl]-3-fluorobenzenecarboximidamide
CID 107536335
2-bromo-4-(4-ethyl-3-methylpiperazin-1-yl)-3-fluorobenzenecarboximidamide
CID 107536494
2-methyl-4-(2-methylazepan-1-yl)benzenecarboximidamide
CID 81279467
2,3-difluoro-4-(2-methylazepan-1-yl)benzoic acid
CID 107935752
2-bromo-3-fluoro-4-(2-methylthiomorpholin-4-yl)benzenecarboximidamide
CID 107536578
2,3-difluoro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide
CID 107934597
2-bromo-3-fluoro-4-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenecarboximidamide
CID 107536559
1-(2,3-dibromophenyl)-2-methylpiperidine
CID 118878859

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(2-methylazepan-1-yl)benzenecarboximidamide?
The IUPAC name of 2-bromo-3-fluoro-4-(2-methylazepan-1-yl)benzenecarboximidamide (CID 107536513) is 2-bromo-3-fluoro-4-(2-methylazepan-1-yl)benzenecarboximidamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-(2-methylazepan-1-yl)benzenecarboximidamide?
The canonical SMILES for 2-bromo-3-fluoro-4-(2-methylazepan-1-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCCCCC2C)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-(2-methylazepan-1-yl)benzenecarboximidamide?
The InChIKey is VMXKVZNFOSBSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN3/c1-9-5-3-2-4-8-19(9)11-7-6-10(14(17)18)12(15)13(11)16/h6-7,9H,2-5,8H2,1H3,(H3,17,18).
What are the key properties of 2-bromo-3-fluoro-4-(2-methylazepan-1-yl)benzenecarboximidamide?
2-bromo-3-fluoro-4-(2-methylazepan-1-yl)benzenecarboximidamide has a molecular weight of 328.23 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(2-methylazepan-1-yl)benzenecarboximidamide is sourced from PubChem (CID 107536513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).