2-bromo-1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-phenoxyethanone;(NZ)-N-[1-(4-fluorophenyl)-2-phenoxyethylidene]hydroxylamine;methane;hydrochloride

C41H50BrClF3NO5 — CID 172947455

IUPAC2-bromo-1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-phenoxyethanone;(NZ)-N-[1-(4-fluorophenyl)-2-phenoxyethylidene]hydroxylamine;methane;hydrochloride
SMILESC.C.C.C.C.Cl.O/N=C(\COc1ccccc1)c1ccc(F)cc1.O=C(CBr)c1ccc(F)cc1.O=C(COc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C14H12FNO2.C14H11FO2.C8H6BrFO.5CH4.ClH/c15-12-8-6-11(7-9-12)14(16-17)10-18-13-4-2-1-3-5-13;15-12-8-6-11(7-9-12)14(16)10-17-13-4-2-1-3-5-13;9-5-8(11)6-1-3-7(10)4-2-6;;;;;;/h1-9,17H,10H2;1-9H,10H2;1-4H,5H2;5*1H4;1H/b16-14+;;;;;;;;
InChIKeyGDXLNEOUHDNGNH-ISHCLXLTSA-N
MW809.20 g/mol
LogP12.18
Rot. Bonds10

About 2-bromo-1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-phenoxyethanone;(NZ)-N-[1-(4-fluorophenyl)-2-phenoxyethylidene]hydroxylamine;methane;hydrochloride

2-bromo-1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-phenoxyethanone;(NZ)-N-[1-(4-fluorophenyl)-2-phenoxyethylidene]hydroxylamine;methane;hydrochloride (PubChem CID 172947455) has the molecular formula C41H50BrClF3NO5 and a molecular weight of 809.20 g/mol. Its IUPAC name is 2-bromo-1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-phenoxyethanone;(NZ)-N-[1-(4-fluorophenyl)-2-phenoxyethylidene]hydroxylamine;methane;hydrochloride.

Molecular Properties

Compound Name2-bromo-1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-phenoxyethanone;(NZ)-N-[1-(4-fluorophenyl)-2-phenoxyethylidene]hydroxylamine;methane;hydrochloride
PubChem CID172947455
Molecular FormulaC41H50BrClF3NO5
Molecular Weight809.20 g/mol
Exact Mass807.25
IUPAC Name2-bromo-1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-phenoxyethanone;(NZ)-N-[1-(4-fluorophenyl)-2-phenoxyethylidene]hydroxylamine;methane;hydrochloride
SMILESC.C.C.C.C.Cl.O/N=C(\COc1ccccc1)c1ccc(F)cc1.O=C(CBr)c1ccc(F)cc1.O=C(COc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C14H12FNO2.C14H11FO2.C8H6BrFO.5CH4.ClH/c15-12-8-6-11(7-9-12)14(16-17)10-18-13-4-2-1-3-5-13;15-12-8-6-11(7-9-12)14(16)10-17-13-4-2-1-3-5-13;9-5-8(11)6-1-3-7(10)4-2-6;;;;;;/h1-9,17H,10H2;1-9H,10H2;1-4H,5H2;5*1H4;1H/b16-14+;;;;;;;;
InChIKeyGDXLNEOUHDNGNH-ISHCLXLTSA-N
XLogP12.18
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.20
LogP ≤ 512.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[2-(4-fluorophenoxy)-1-phenylethylidene]hydroxylamine
CID 71595074
2-(4-phenacyloxyphenoxy)-1-phenylethanone
CID 962120
2-(4-fluorophenoxy)-1-(4-methylphenyl)ethanone
CID 14970240
2-(2-bromophenoxy)-1-(4-fluorophenyl)ethanone
CID 10638587
1-(4-fluorophenyl)-2-[4-(hydroxymethyl)phenoxy]ethanone
CID 60623791
1-(4-fluorophenyl)-2-(4-methylsulfanylphenoxy)ethanone
CID 60624163
2-bromo-1-phenylethanone;hydrochloride
CID 172844250
1-(4-bromophenyl)-2-(4-phenylphenoxy)ethanone
CID 4309178
phenol;2-phenoxy-1-phenylethanone
CID 161484281
2-[4-(4-fluorobenzoyl)phenoxy]-1-(2-fluorophenyl)ethanone
CID 2086964
[2-(4-fluorophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7625196
1-(4-fluorophenyl)-2-[4-(2-methoxyethyl)phenoxy]ethanone
CID 43413939

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-phenoxyethanone;(NZ)-N-[1-(4-fluorophenyl)-2-phenoxyethylidene]hydroxylamine;methane;hydrochloride?
The IUPAC name of 2-bromo-1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-phenoxyethanone;(NZ)-N-[1-(4-fluorophenyl)-2-phenoxyethylidene]hydroxylamine;methane;hydrochloride (CID 172947455) is 2-bromo-1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-phenoxyethanone;(NZ)-N-[1-(4-fluorophenyl)-2-phenoxyethylidene]hydroxylamine;methane;hydrochloride.
What is the SMILES notation for 2-bromo-1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-phenoxyethanone;(NZ)-N-[1-(4-fluorophenyl)-2-phenoxyethylidene]hydroxylamine;methane;hydrochloride?
The canonical SMILES for 2-bromo-1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-phenoxyethanone;(NZ)-N-[1-(4-fluorophenyl)-2-phenoxyethylidene]hydroxylamine;methane;hydrochloride is C.C.C.C.C.Cl.O/N=C(\COc1ccccc1)c1ccc(F)cc1.O=C(CBr)c1ccc(F)cc1.O=C(COc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 2-bromo-1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-phenoxyethanone;(NZ)-N-[1-(4-fluorophenyl)-2-phenoxyethylidene]hydroxylamine;methane;hydrochloride?
The InChIKey is GDXLNEOUHDNGNH-ISHCLXLTSA-N. The full InChI is InChI=1S/C14H12FNO2.C14H11FO2.C8H6BrFO.5CH4.ClH/c15-12-8-6-11(7-9-12)14(16-17)10-18-13-4-2-1-3-5-13;15-12-8-6-11(7-9-12)14(16)10-17-13-4-2-1-3-5-13;9-5-8(11)6-1-3-7(10)4-2-6;;;;;;/h1-9,17H,10H2;1-9H,10H2;1-4H,5H2;5*1H4;1H/b16-14+;;;;;;;;.
What are the key properties of 2-bromo-1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-phenoxyethanone;(NZ)-N-[1-(4-fluorophenyl)-2-phenoxyethylidene]hydroxylamine;methane;hydrochloride?
2-bromo-1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-phenoxyethanone;(NZ)-N-[1-(4-fluorophenyl)-2-phenoxyethylidene]hydroxylamine;methane;hydrochloride has a molecular weight of 809.20 g/mol, XLogP of 12.18, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-fluorophenyl)ethanone;1-(4-fluorophenyl)-2-phenoxyethanone;(NZ)-N-[1-(4-fluorophenyl)-2-phenoxyethylidene]hydroxylamine;methane;hydrochloride is sourced from PubChem (CID 172947455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).