2-bromo-1-(2-fluoro-3-phenylmethoxyphenyl)ethanone;1-(2-fluoro-3-phenylmethoxyphenyl)ethanone

C30H25BrF2O4 — CID 157334885

IUPAC2-bromo-1-(2-fluoro-3-phenylmethoxyphenyl)ethanone;1-(2-fluoro-3-phenylmethoxyphenyl)ethanone
SMILESCC(=O)c1cccc(OCc2ccccc2)c1F.O=C(CBr)c1cccc(OCc2ccccc2)c1F
InChIInChI=1S/C15H12BrFO2.C15H13FO2/c16-9-13(18)12-7-4-8-14(15(12)17)19-10-11-5-2-1-3-6-11;1-11(17)13-8-5-9-14(15(13)16)18-10-12-6-3-2-4-7-12/h1-8H,9-10H2;2-9H,10H2,1H3
InChIKeyBFSMRVNWCFFIOH-UHFFFAOYSA-N
MW567.43 g/mol
LogP7.59
Rot. Bonds9

About 2-bromo-1-(2-fluoro-3-phenylmethoxyphenyl)ethanone;1-(2-fluoro-3-phenylmethoxyphenyl)ethanone

2-bromo-1-(2-fluoro-3-phenylmethoxyphenyl)ethanone;1-(2-fluoro-3-phenylmethoxyphenyl)ethanone (PubChem CID 157334885) has the molecular formula C30H25BrF2O4 and a molecular weight of 567.43 g/mol. Its IUPAC name is 2-bromo-1-(2-fluoro-3-phenylmethoxyphenyl)ethanone;1-(2-fluoro-3-phenylmethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(2-fluoro-3-phenylmethoxyphenyl)ethanone;1-(2-fluoro-3-phenylmethoxyphenyl)ethanone
PubChem CID157334885
Molecular FormulaC30H25BrF2O4
Molecular Weight567.43 g/mol
Exact Mass566.09
IUPAC Name2-bromo-1-(2-fluoro-3-phenylmethoxyphenyl)ethanone;1-(2-fluoro-3-phenylmethoxyphenyl)ethanone
SMILESCC(=O)c1cccc(OCc2ccccc2)c1F.O=C(CBr)c1cccc(OCc2ccccc2)c1F
InChIInChI=1S/C15H12BrFO2.C15H13FO2/c16-9-13(18)12-7-4-8-14(15(12)17)19-10-11-5-2-1-3-6-11;1-11(17)13-8-5-9-14(15(13)16)18-10-12-6-3-2-4-7-12/h1-8H,9-10H2;2-9H,10H2,1H3
InChIKeyBFSMRVNWCFFIOH-UHFFFAOYSA-N
XLogP7.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.43
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(2-phenylmethoxyphenyl)ethanone
CID 12541850
6-acetyl-2-fluoro-3-phenylmethoxybenzoic acid
CID 91863726
2-bromo-1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone;1-[4-methoxy-5-phenylmethoxy-2-(trifluoromethyl)phenyl]ethanone
CID 158418562
2-bromo-1-(4-methyl-2-phenylmethoxyphenyl)ethanone
CID 11370597
2-bromo-1-[2-methyl-3,4-bis(phenylmethoxy)phenyl]ethanone
CID 87906872
1-[4-fluoro-2-(2-phenylmethoxyphenyl)phenyl]ethanone
CID 172649387
1-(2-acetylphenyl)-2-bromoethanone
CID 10037328
ethyl 6-acetyl-2-fluoro-3-phenylmethoxybenzoate
CID 91864113
methyl 2-[[4-[(2-acetylphenoxy)methyl]phenyl]methoxy]benzoate
CID 59575964
3-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one
CID 134624784
2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone
CID 139559458
2-(3-fluoro-2-methyl-4-phenylmethoxyphenyl)acetic acid
CID 166161146

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-fluoro-3-phenylmethoxyphenyl)ethanone;1-(2-fluoro-3-phenylmethoxyphenyl)ethanone?
The IUPAC name of 2-bromo-1-(2-fluoro-3-phenylmethoxyphenyl)ethanone;1-(2-fluoro-3-phenylmethoxyphenyl)ethanone (CID 157334885) is 2-bromo-1-(2-fluoro-3-phenylmethoxyphenyl)ethanone;1-(2-fluoro-3-phenylmethoxyphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(2-fluoro-3-phenylmethoxyphenyl)ethanone;1-(2-fluoro-3-phenylmethoxyphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(2-fluoro-3-phenylmethoxyphenyl)ethanone;1-(2-fluoro-3-phenylmethoxyphenyl)ethanone is CC(=O)c1cccc(OCc2ccccc2)c1F.O=C(CBr)c1cccc(OCc2ccccc2)c1F.
What is the InChIKey of 2-bromo-1-(2-fluoro-3-phenylmethoxyphenyl)ethanone;1-(2-fluoro-3-phenylmethoxyphenyl)ethanone?
The InChIKey is BFSMRVNWCFFIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFO2.C15H13FO2/c16-9-13(18)12-7-4-8-14(15(12)17)19-10-11-5-2-1-3-6-11;1-11(17)13-8-5-9-14(15(13)16)18-10-12-6-3-2-4-7-12/h1-8H,9-10H2;2-9H,10H2,1H3.
What are the key properties of 2-bromo-1-(2-fluoro-3-phenylmethoxyphenyl)ethanone;1-(2-fluoro-3-phenylmethoxyphenyl)ethanone?
2-bromo-1-(2-fluoro-3-phenylmethoxyphenyl)ethanone;1-(2-fluoro-3-phenylmethoxyphenyl)ethanone has a molecular weight of 567.43 g/mol, XLogP of 7.59, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-fluoro-3-phenylmethoxyphenyl)ethanone;1-(2-fluoro-3-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 157334885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).