[(2R,4S)-2-bromo-4-fluoro-5-iminopentyl] 2,4-dichlorobenzoate

C12H11BrCl2FNO2 — CID 129299939

IUPAC[(2R,4S)-2-bromo-4-fluoro-5-iminopentyl] 2,4-dichlorobenzoate
SMILES[H]/N=C/[C@@H](F)C[C@@H](Br)COC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H11BrCl2FNO2/c13-7(3-9(16)5-17)6-19-12(18)10-2-1-8(14)4-11(10)15/h1-2,4-5,7,9,17H,3,6H2/b17-5+/t7-,9+/m1/s1
InChIKeyGYJVGOMLANVXNR-JXASVEIISA-N
MW371.03 g/mol
LogP4.29
Rot. Bonds6

About [(2R,4S)-2-bromo-4-fluoro-5-iminopentyl] 2,4-dichlorobenzoate

[(2R,4S)-2-bromo-4-fluoro-5-iminopentyl] 2,4-dichlorobenzoate (PubChem CID 129299939) has the molecular formula C12H11BrCl2FNO2 and a molecular weight of 371.03 g/mol. Its IUPAC name is [(2R,4S)-2-bromo-4-fluoro-5-iminopentyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[(2R,4S)-2-bromo-4-fluoro-5-iminopentyl] 2,4-dichlorobenzoate
PubChem CID129299939
Molecular FormulaC12H11BrCl2FNO2
Molecular Weight371.03 g/mol
Exact Mass368.93
IUPAC Name[(2R,4S)-2-bromo-4-fluoro-5-iminopentyl] 2,4-dichlorobenzoate
SMILES[H]/N=C/[C@@H](F)C[C@@H](Br)COC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H11BrCl2FNO2/c13-7(3-9(16)5-17)6-19-12(18)10-2-1-8(14)4-11(10)15/h1-2,4-5,7,9,17H,3,6H2/b17-5+/t7-,9+/m1/s1
InChIKeyGYJVGOMLANVXNR-JXASVEIISA-N
XLogP4.29
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.03
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoroethyl 4-amino-2-chlorobenzoate
CID 61322786
(4-chlorophenyl)methyl 2,4-dichlorobenzoate
CID 962047
(4-bromophenyl)methyl 2,4-dichlorobenzoate
CID 1218346
[4-(2-methylpropoxycarbonyl)phenyl] 2,4-dichlorobenzoate
CID 17149557
2-methylpropyl 2-chloro-4-hydroxybenzoate
CID 154400611
[4-bromo-3-(4-methylphenyl)but-2-enyl] 2,4-dichlorobenzoate
CID 54021558
[bis[(2,4-dichlorobenzoyl)oxy]methoxy-(2,4-dichlorobenzoyl)oxymethyl] 2,4-dichlorobenzoate
CID 57177466
prop-1-en-2-yl 2,4-dichlorobenzoate
CID 89323884
[(2S,4S)-4-fluoro-5-imino-2-(2,4,5-trichlorophenyl)sulfinyloxypentyl] 4-nitrobenzoate
CID 129299926
2,3-dibromo-1-(2,4-dichlorophenyl)propan-1-one
CID 130136731
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dichlorobenzoate
CID 7508273
[(2S)-1-amino-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508328

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-bromo-4-fluoro-5-iminopentyl] 2,4-dichlorobenzoate?
The IUPAC name of [(2R,4S)-2-bromo-4-fluoro-5-iminopentyl] 2,4-dichlorobenzoate (CID 129299939) is [(2R,4S)-2-bromo-4-fluoro-5-iminopentyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [(2R,4S)-2-bromo-4-fluoro-5-iminopentyl] 2,4-dichlorobenzoate?
The canonical SMILES for [(2R,4S)-2-bromo-4-fluoro-5-iminopentyl] 2,4-dichlorobenzoate is [H]/N=C/[C@@H](F)C[C@@H](Br)COC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(2R,4S)-2-bromo-4-fluoro-5-iminopentyl] 2,4-dichlorobenzoate?
The InChIKey is GYJVGOMLANVXNR-JXASVEIISA-N. The full InChI is InChI=1S/C12H11BrCl2FNO2/c13-7(3-9(16)5-17)6-19-12(18)10-2-1-8(14)4-11(10)15/h1-2,4-5,7,9,17H,3,6H2/b17-5+/t7-,9+/m1/s1.
What are the key properties of [(2R,4S)-2-bromo-4-fluoro-5-iminopentyl] 2,4-dichlorobenzoate?
[(2R,4S)-2-bromo-4-fluoro-5-iminopentyl] 2,4-dichlorobenzoate has a molecular weight of 371.03 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-bromo-4-fluoro-5-iminopentyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 129299939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).