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

C14H9Br2ClF2O — CID 63435640

IUPAC1-bromo-3-[bromo-(3,4-difluorophenyl)methyl]-5-chloro-2-methoxybenzene
SMILESCOc1c(Br)cc(Cl)cc1C(Br)c1ccc(F)c(F)c1
InChIInChI=1S/C14H9Br2ClF2O/c1-20-14-9(5-8(17)6-10(14)15)13(16)7-2-3-11(18)12(19)4-7/h2-6,13H,1H3
InChIKeyMSVRJUGTDNRFDZ-UHFFFAOYSA-N
MW426.48 g/mol
LogP5.87
Rot. Bonds3

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

1-bromo-3-[bromo-(3,4-difluorophenyl)methyl]-5-chloro-2-methoxybenzene (PubChem CID 63435640) has the molecular formula C14H9Br2ClF2O and a molecular weight of 426.48 g/mol. Its IUPAC name is 1-bromo-3-[bromo-(3,4-difluorophenyl)methyl]-5-chloro-2-methoxybenzene.

Molecular Properties

Compound Name1-bromo-3-[bromo-(3,4-difluorophenyl)methyl]-5-chloro-2-methoxybenzene
PubChem CID63435640
Molecular FormulaC14H9Br2ClF2O
Molecular Weight426.48 g/mol
Exact Mass423.87
IUPAC Name1-bromo-3-[bromo-(3,4-difluorophenyl)methyl]-5-chloro-2-methoxybenzene
SMILESCOc1c(Br)cc(Cl)cc1C(Br)c1ccc(F)c(F)c1
InChIInChI=1S/C14H9Br2ClF2O/c1-20-14-9(5-8(17)6-10(14)15)13(16)7-2-3-11(18)12(19)4-7/h2-6,13H,1H3
InChIKeyMSVRJUGTDNRFDZ-UHFFFAOYSA-N
XLogP5.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 55.87
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-3-[bromo-(3-bromo-4-methoxyphenyl)methyl]-5-chloro-2-methoxybenzene
CID 63435996
2-bromo-1-[bromo-(3,4-difluorophenyl)methyl]-4-chlorobenzene
CID 114024911
(3-bromo-5-chloro-2-methoxyphenyl)-(4-chlorophenyl)methanol
CID 61099475
(3-bromo-5-chloro-2-methoxyphenyl)-(4-chlorophenyl)methanamine
CID 43110728
(3-bromo-5-chloro-2-methoxyphenyl)-(4-fluoro-3-methoxyphenyl)methanamine
CID 81288247
3-bromo-5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxyaniline
CID 43689304
1-bromo-3-[(4-bromophenyl)-chloromethyl]-5-chloro-2-methoxybenzene
CID 63430739
1-bromo-3-[bromo-(4-bromo-2-methylphenyl)methyl]-5-chloro-2-methoxybenzene
CID 63435954
1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-methoxybenzene
CID 63443486
1-(3-bromo-5-chloro-2-methoxyphenyl)-1-(4-fluorophenyl)-N-methylmethanamine
CID 43480336
1-bromo-3-[bromo-(2-chloro-4-methylphenyl)methyl]-5-chloro-2-methoxybenzene
CID 106862986
1-bromo-5-chloro-3-fluoro-2-methoxybenzene
CID 3863039

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[bromo-(3,4-difluorophenyl)methyl]-5-chloro-2-methoxybenzene?
The IUPAC name of 1-bromo-3-[bromo-(3,4-difluorophenyl)methyl]-5-chloro-2-methoxybenzene (CID 63435640) is 1-bromo-3-[bromo-(3,4-difluorophenyl)methyl]-5-chloro-2-methoxybenzene.
What is the SMILES notation for 1-bromo-3-[bromo-(3,4-difluorophenyl)methyl]-5-chloro-2-methoxybenzene?
The canonical SMILES for 1-bromo-3-[bromo-(3,4-difluorophenyl)methyl]-5-chloro-2-methoxybenzene is COc1c(Br)cc(Cl)cc1C(Br)c1ccc(F)c(F)c1.
What is the InChIKey of 1-bromo-3-[bromo-(3,4-difluorophenyl)methyl]-5-chloro-2-methoxybenzene?
The InChIKey is MSVRJUGTDNRFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2ClF2O/c1-20-14-9(5-8(17)6-10(14)15)13(16)7-2-3-11(18)12(19)4-7/h2-6,13H,1H3.
What are the key properties of 1-bromo-3-[bromo-(3,4-difluorophenyl)methyl]-5-chloro-2-methoxybenzene?
1-bromo-3-[bromo-(3,4-difluorophenyl)methyl]-5-chloro-2-methoxybenzene has a molecular weight of 426.48 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[bromo-(3,4-difluorophenyl)methyl]-5-chloro-2-methoxybenzene is sourced from PubChem (CID 63435640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).