5-amino-2-bromo-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide

C12H14BrFN2O2 — CID 113313078

IUPAC5-amino-2-bromo-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide
SMILESNc1cc(C(=O)NCC2(CO)CC2)c(Br)cc1F
InChIInChI=1S/C12H14BrFN2O2/c13-8-4-9(14)10(15)3-7(8)11(18)16-5-12(6-17)1-2-12/h3-4,17H,1-2,5-6,15H2,(H,16,18)
InChIKeyXMAWKWGJILBTDK-UHFFFAOYSA-N
MW317.16 g/mol
LogP1.67
Rot. Bonds4

About 5-amino-2-bromo-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide

5-amino-2-bromo-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide (PubChem CID 113313078) has the molecular formula C12H14BrFN2O2 and a molecular weight of 317.16 g/mol. Its IUPAC name is 5-amino-2-bromo-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide.

Molecular Properties

Compound Name5-amino-2-bromo-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide
PubChem CID113313078
Molecular FormulaC12H14BrFN2O2
Molecular Weight317.16 g/mol
Exact Mass316.02
IUPAC Name5-amino-2-bromo-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide
SMILESNc1cc(C(=O)NCC2(CO)CC2)c(Br)cc1F
InChIInChI=1S/C12H14BrFN2O2/c13-8-4-9(14)10(15)3-7(8)11(18)16-5-12(6-17)1-2-12/h3-4,17H,1-2,5-6,15H2,(H,16,18)
InChIKeyXMAWKWGJILBTDK-UHFFFAOYSA-N
XLogP1.67
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.16
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-bromo-N-ethyl-4-fluorobenzamide
CID 62831065
2-amino-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide
CID 113313360
5-amino-2-bromo-4-fluoro-N-prop-2-enylbenzamide
CID 62815079
5-amino-2-bromo-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
CID 115357739
4-amino-2-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
CID 115357733
5-amino-2-bromo-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106296663
N-(2-acetamidoethyl)-5-amino-2-bromo-4-fluorobenzamide
CID 55118573
2-chloro-4,5-difluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide
CID 80717016
4-amino-3-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
CID 115357758
2-amino-5-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide
CID 103967454
5-amino-2-bromo-4-fluoro-N-(2-hydroxypropyl)benzamide
CID 62815767
2,3-difluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
CID 113293749

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-bromo-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide?
The IUPAC name of 5-amino-2-bromo-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide (CID 113313078) is 5-amino-2-bromo-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide.
What is the SMILES notation for 5-amino-2-bromo-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide?
The canonical SMILES for 5-amino-2-bromo-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide is Nc1cc(C(=O)NCC2(CO)CC2)c(Br)cc1F.
What is the InChIKey of 5-amino-2-bromo-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide?
The InChIKey is XMAWKWGJILBTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O2/c13-8-4-9(14)10(15)3-7(8)11(18)16-5-12(6-17)1-2-12/h3-4,17H,1-2,5-6,15H2,(H,16,18).
What are the key properties of 5-amino-2-bromo-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide?
5-amino-2-bromo-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide has a molecular weight of 317.16 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-bromo-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide is sourced from PubChem (CID 113313078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).