1-bromo-5-chloro-3-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methoxybenzene

C14H8BrCl2F3O — CID 65100734

IUPAC1-bromo-5-chloro-3-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methoxybenzene
SMILESCOc1c(Br)cc(Cl)cc1C(Cl)c1c(F)cc(F)cc1F
InChIInChI=1S/C14H8BrCl2F3O/c1-21-14-8(2-6(16)3-9(14)15)13(17)12-10(19)4-7(18)5-11(12)20/h2-5,13H,1H3
InChIKeyIDKNGZLKIQHLHI-UHFFFAOYSA-N
MW400.02 g/mol
LogP5.86
Rot. Bonds3

About 1-bromo-5-chloro-3-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methoxybenzene

1-bromo-5-chloro-3-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methoxybenzene (PubChem CID 65100734) has the molecular formula C14H8BrCl2F3O and a molecular weight of 400.02 g/mol. Its IUPAC name is 1-bromo-5-chloro-3-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methoxybenzene.

Molecular Properties

Compound Name1-bromo-5-chloro-3-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methoxybenzene
PubChem CID65100734
Molecular FormulaC14H8BrCl2F3O
Molecular Weight400.02 g/mol
Exact Mass397.91
IUPAC Name1-bromo-5-chloro-3-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methoxybenzene
SMILESCOc1c(Br)cc(Cl)cc1C(Cl)c1c(F)cc(F)cc1F
InChIInChI=1S/C14H8BrCl2F3O/c1-21-14-8(2-6(16)3-9(14)15)13(17)12-10(19)4-7(18)5-11(12)20/h2-5,13H,1H3
InChIKeyIDKNGZLKIQHLHI-UHFFFAOYSA-N
XLogP5.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.02
LogP ≤ 55.86
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-[chloro-(2,4,6-trifluorophenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396173
1-bromo-3-[(4-bromophenyl)-chloromethyl]-5-chloro-2-methoxybenzene
CID 63430739
1-bromo-5-chloro-3-fluoro-2-methoxybenzene
CID 3863039
1-bromo-5-chloro-3-[chloro-(4-methylsulfanylphenyl)methyl]-2-methoxybenzene
CID 79217991
2,3-dibromo-5-[(3-bromo-5-chloro-2-methoxyphenyl)-chloromethyl]thiophene
CID 80538927
1-bromo-5-chloro-3-(1-chloro-2,2,3,3,3-pentafluoropropyl)-2-methoxybenzene
CID 63431153
(3-bromo-5-chloro-2-methoxyphenyl)-(4-chlorophenyl)methanamine
CID 43110728
1-bromo-3-[bromo-(3,4-difluorophenyl)methyl]-5-chloro-2-methoxybenzene
CID 63435640
(3-bromo-5-chloro-2-methoxyphenyl)-(4-fluoro-3-methoxyphenyl)methanamine
CID 81288247
1-(3-bromo-5-chloro-2-methoxyphenyl)-2,2-difluoroethanol
CID 104632696
1-bromo-5-chloro-3-[chloro-(2-methoxy-5-methylphenyl)methyl]-2-methoxybenzene
CID 63431157
(3-bromo-5-chloro-2-methoxyphenyl)-(4-chlorophenyl)methanol
CID 61099475

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-chloro-3-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methoxybenzene?
The IUPAC name of 1-bromo-5-chloro-3-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methoxybenzene (CID 65100734) is 1-bromo-5-chloro-3-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methoxybenzene.
What is the SMILES notation for 1-bromo-5-chloro-3-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methoxybenzene?
The canonical SMILES for 1-bromo-5-chloro-3-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methoxybenzene is COc1c(Br)cc(Cl)cc1C(Cl)c1c(F)cc(F)cc1F.
What is the InChIKey of 1-bromo-5-chloro-3-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methoxybenzene?
The InChIKey is IDKNGZLKIQHLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrCl2F3O/c1-21-14-8(2-6(16)3-9(14)15)13(17)12-10(19)4-7(18)5-11(12)20/h2-5,13H,1H3.
What are the key properties of 1-bromo-5-chloro-3-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methoxybenzene?
1-bromo-5-chloro-3-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methoxybenzene has a molecular weight of 400.02 g/mol, XLogP of 5.86, 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-3-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methoxybenzene is sourced from PubChem (CID 65100734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).