1-bromo-5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-fluoro-4-methoxybenzene

C14H8BrClF4O — CID 103396173

IUPAC1-bromo-5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-fluoro-4-methoxybenzene
SMILESCOc1cc(F)c(Br)cc1C(Cl)c1c(F)cc(F)cc1F
InChIInChI=1S/C14H8BrClF4O/c1-21-12-5-9(18)8(15)4-7(12)14(16)13-10(19)2-6(17)3-11(13)20/h2-5,14H,1H3
InChIKeyOJTXHTKVKSYYGF-UHFFFAOYSA-N
MW383.57 g/mol
LogP5.34
Rot. Bonds3

About 1-bromo-5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-fluoro-4-methoxybenzene

1-bromo-5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-fluoro-4-methoxybenzene (PubChem CID 103396173) has the molecular formula C14H8BrClF4O and a molecular weight of 383.57 g/mol. Its IUPAC name is 1-bromo-5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-fluoro-4-methoxybenzene.

Molecular Properties

Compound Name1-bromo-5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-fluoro-4-methoxybenzene
PubChem CID103396173
Molecular FormulaC14H8BrClF4O
Molecular Weight383.57 g/mol
Exact Mass381.94
IUPAC Name1-bromo-5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-fluoro-4-methoxybenzene
SMILESCOc1cc(F)c(Br)cc1C(Cl)c1c(F)cc(F)cc1F
InChIInChI=1S/C14H8BrClF4O/c1-21-12-5-9(18)8(15)4-7(12)14(16)13-10(19)2-6(17)3-11(13)20/h2-5,14H,1H3
InChIKeyOJTXHTKVKSYYGF-UHFFFAOYSA-N
XLogP5.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.57
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-5-[(2-bromo-6-fluorophenyl)-chloromethyl]-2-fluoro-4-methoxybenzene
CID 103396331
1-bromo-5-[(2-bromo-5-fluorophenyl)-chloromethyl]-2-fluoro-4-methoxybenzene
CID 103396203
(5-bromo-4-fluoro-2-methoxyphenyl)-(2,4,6-trifluorophenyl)methanamine
CID 103394465
2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-1,3,5-trifluorobenzene
CID 63429962
1-bromo-5-chloro-3-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methoxybenzene
CID 65100734
1-bromo-5-[chloro-(2,3-dimethylphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396266
1-bromo-5-[chloro(cyclopropyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396342
1-bromo-5-(1-chloro-2,2,3,3-tetrafluoropropyl)-2-fluoro-4-methoxybenzene
CID 103396376
1-bromo-4-[chloro-(2,4,6-trifluorophenyl)methyl]-2,5-dimethylbenzene
CID 65100197
3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-1-benzothiophene
CID 103396201
1-bromo-5-[bromo-(2-methylcyclopropyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396390
1-bromo-5-[bromo-(2,6-difluorophenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396481

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-fluoro-4-methoxybenzene?
The IUPAC name of 1-bromo-5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-fluoro-4-methoxybenzene (CID 103396173) is 1-bromo-5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-fluoro-4-methoxybenzene.
What is the SMILES notation for 1-bromo-5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-fluoro-4-methoxybenzene?
The canonical SMILES for 1-bromo-5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-fluoro-4-methoxybenzene is COc1cc(F)c(Br)cc1C(Cl)c1c(F)cc(F)cc1F.
What is the InChIKey of 1-bromo-5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-fluoro-4-methoxybenzene?
The InChIKey is OJTXHTKVKSYYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClF4O/c1-21-12-5-9(18)8(15)4-7(12)14(16)13-10(19)2-6(17)3-11(13)20/h2-5,14H,1H3.
What are the key properties of 1-bromo-5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-fluoro-4-methoxybenzene?
1-bromo-5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-fluoro-4-methoxybenzene has a molecular weight of 383.57 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-fluoro-4-methoxybenzene is sourced from PubChem (CID 103396173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).