N-[amino-[4-(bromomethyl)-3-fluorophenyl]methylidene]formamide

C9H8BrFN2O — CID 90879072

IUPACN-[amino-[4-(bromomethyl)-3-fluorophenyl]methylidene]formamide
SMILESN/C(=N\C=O)c1ccc(CBr)c(F)c1
InChIInChI=1S/C9H8BrFN2O/c10-4-7-2-1-6(3-8(7)11)9(12)13-5-14/h1-3,5H,4H2,(H2,12,13,14)
InChIKeyUJTIZUMVOQTMLD-UHFFFAOYSA-N
MW259.08 g/mol
LogP1.58
Rot. Bonds3

About N-[amino-[4-(bromomethyl)-3-fluorophenyl]methylidene]formamide

N-[amino-[4-(bromomethyl)-3-fluorophenyl]methylidene]formamide (PubChem CID 90879072) has the molecular formula C9H8BrFN2O and a molecular weight of 259.08 g/mol. Its IUPAC name is N-[amino-[4-(bromomethyl)-3-fluorophenyl]methylidene]formamide.

Molecular Properties

Compound NameN-[amino-[4-(bromomethyl)-3-fluorophenyl]methylidene]formamide
PubChem CID90879072
Molecular FormulaC9H8BrFN2O
Molecular Weight259.08 g/mol
Exact Mass257.98
IUPAC NameN-[amino-[4-(bromomethyl)-3-fluorophenyl]methylidene]formamide
SMILESN/C(=N\C=O)c1ccc(CBr)c(F)c1
InChIInChI=1S/C9H8BrFN2O/c10-4-7-2-1-6(3-8(7)11)9(12)13-5-14/h1-3,5H,4H2,(H2,12,13,14)
InChIKeyUJTIZUMVOQTMLD-UHFFFAOYSA-N
XLogP1.58
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.08
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-3-fluoro-N,N-dimethylbenzamide
CID 135152216
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129
butyl 4-(bromomethyl)-3-fluorobenzoate
CID 126546035
2-[[4-(bromomethyl)-3-fluorophenyl]methylideneamino]guanidine
CID 168591296
methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
CID 86721971
ethane;3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide
CID 165399364
[4-(bromomethyl)-3-fluorophenyl]methanol
CID 72712924
3-fluoro-N'-hydroxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 107749878
4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026658
4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 79379614
3-fluoro-N'-hydroxy-4-[[(2-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide
CID 113463881
4-(cyclopentylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76982852

Frequently Asked Questions

What is the IUPAC name of N-[amino-[4-(bromomethyl)-3-fluorophenyl]methylidene]formamide?
The IUPAC name of N-[amino-[4-(bromomethyl)-3-fluorophenyl]methylidene]formamide (CID 90879072) is N-[amino-[4-(bromomethyl)-3-fluorophenyl]methylidene]formamide.
What is the SMILES notation for N-[amino-[4-(bromomethyl)-3-fluorophenyl]methylidene]formamide?
The canonical SMILES for N-[amino-[4-(bromomethyl)-3-fluorophenyl]methylidene]formamide is N/C(=N\C=O)c1ccc(CBr)c(F)c1.
What is the InChIKey of N-[amino-[4-(bromomethyl)-3-fluorophenyl]methylidene]formamide?
The InChIKey is UJTIZUMVOQTMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFN2O/c10-4-7-2-1-6(3-8(7)11)9(12)13-5-14/h1-3,5H,4H2,(H2,12,13,14).
What are the key properties of N-[amino-[4-(bromomethyl)-3-fluorophenyl]methylidene]formamide?
N-[amino-[4-(bromomethyl)-3-fluorophenyl]methylidene]formamide has a molecular weight of 259.08 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[4-(bromomethyl)-3-fluorophenyl]methylidene]formamide is sourced from PubChem (CID 90879072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).