4-[(2-amino-6-bromo-4-fluorophenoxy)methyl]-3-chlorobenzamide

C14H11BrClFN2O2 — CID 102663149

IUPAC4-[(2-amino-6-bromo-4-fluorophenoxy)methyl]-3-chlorobenzamide
SMILESNC(=O)c1ccc(COc2c(N)cc(F)cc2Br)c(Cl)c1
InChIInChI=1S/C14H11BrClFN2O2/c15-10-4-9(17)5-12(18)13(10)21-6-8-2-1-7(14(19)20)3-11(8)16/h1-5H,6,18H2,(H2,19,20)
InChIKeyMLSMLNMWRLKDSG-UHFFFAOYSA-N
MW373.61 g/mol
LogP3.50
Rot. Bonds4

About 4-[(2-amino-6-bromo-4-fluorophenoxy)methyl]-3-chlorobenzamide

4-[(2-amino-6-bromo-4-fluorophenoxy)methyl]-3-chlorobenzamide (PubChem CID 102663149) has the molecular formula C14H11BrClFN2O2 and a molecular weight of 373.61 g/mol. Its IUPAC name is 4-[(2-amino-6-bromo-4-fluorophenoxy)methyl]-3-chlorobenzamide.

Molecular Properties

Compound Name4-[(2-amino-6-bromo-4-fluorophenoxy)methyl]-3-chlorobenzamide
PubChem CID102663149
Molecular FormulaC14H11BrClFN2O2
Molecular Weight373.61 g/mol
Exact Mass371.97
IUPAC Name4-[(2-amino-6-bromo-4-fluorophenoxy)methyl]-3-chlorobenzamide
SMILESNC(=O)c1ccc(COc2c(N)cc(F)cc2Br)c(Cl)c1
InChIInChI=1S/C14H11BrClFN2O2/c15-10-4-9(17)5-12(18)13(10)21-6-8-2-1-7(14(19)20)3-11(8)16/h1-5H,6,18H2,(H2,19,20)
InChIKeyMLSMLNMWRLKDSG-UHFFFAOYSA-N
XLogP3.50
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.61
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-amino-6-bromo-4-chlorophenoxy)methyl]-3-methylbenzamide
CID 114478979
4-[(2-amino-6-chlorophenoxy)methyl]-3-chlorobenzamide
CID 107716241
4-[(2-amino-6-methylphenoxy)methyl]-3-chlorobenzamide
CID 102663198
4-[(4-amino-2,5-dimethylphenoxy)methyl]-3-chlorobenzamide
CID 102663180
3-bromo-2-[(2,6-dichlorophenyl)methoxy]-5-fluoroaniline
CID 43379258
3-bromo-5-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzohydrazide
CID 91685924
3-bromo-2-[(2-bromophenyl)methoxy]-5-fluoroaniline
CID 43379358
(4-carbamoyl-2-chlorophenyl)methyl 4-aminobenzoate
CID 102669562
3-bromo-2-[(4-chloro-3-fluorophenyl)methoxy]-5-fluoroaniline
CID 107877984
4-[(6-bromo-3-pyridinyl)oxymethyl]-3-chlorobenzamide
CID 107396670
3-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-5-fluoroaniline
CID 61496215
3-chloro-4-[(2-fluoro-5-methylphenoxy)methyl]benzamide
CID 102670681

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-6-bromo-4-fluorophenoxy)methyl]-3-chlorobenzamide?
The IUPAC name of 4-[(2-amino-6-bromo-4-fluorophenoxy)methyl]-3-chlorobenzamide (CID 102663149) is 4-[(2-amino-6-bromo-4-fluorophenoxy)methyl]-3-chlorobenzamide.
What is the SMILES notation for 4-[(2-amino-6-bromo-4-fluorophenoxy)methyl]-3-chlorobenzamide?
The canonical SMILES for 4-[(2-amino-6-bromo-4-fluorophenoxy)methyl]-3-chlorobenzamide is NC(=O)c1ccc(COc2c(N)cc(F)cc2Br)c(Cl)c1.
What is the InChIKey of 4-[(2-amino-6-bromo-4-fluorophenoxy)methyl]-3-chlorobenzamide?
The InChIKey is MLSMLNMWRLKDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClFN2O2/c15-10-4-9(17)5-12(18)13(10)21-6-8-2-1-7(14(19)20)3-11(8)16/h1-5H,6,18H2,(H2,19,20).
What are the key properties of 4-[(2-amino-6-bromo-4-fluorophenoxy)methyl]-3-chlorobenzamide?
4-[(2-amino-6-bromo-4-fluorophenoxy)methyl]-3-chlorobenzamide has a molecular weight of 373.61 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-6-bromo-4-fluorophenoxy)methyl]-3-chlorobenzamide is sourced from PubChem (CID 102663149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).