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

C13H5Br2ClF4 — CID 105399963

IUPAC1-bromo-4-[bromo-(3,4,5-trifluorophenyl)methyl]-2-chloro-5-fluorobenzene
SMILESFc1cc(Br)c(Cl)cc1C(Br)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H5Br2ClF4/c14-7-4-9(17)6(3-8(7)16)12(15)5-1-10(18)13(20)11(19)2-5/h1-4,12H
InChIKeyICXABDCFGUCNJP-UHFFFAOYSA-N
MW432.44 g/mol
LogP6.14
Rot. Bonds2

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

1-bromo-4-[bromo-(3,4,5-trifluorophenyl)methyl]-2-chloro-5-fluorobenzene (PubChem CID 105399963) has the molecular formula C13H5Br2ClF4 and a molecular weight of 432.44 g/mol. Its IUPAC name is 1-bromo-4-[bromo-(3,4,5-trifluorophenyl)methyl]-2-chloro-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[bromo-(3,4,5-trifluorophenyl)methyl]-2-chloro-5-fluorobenzene
PubChem CID105399963
Molecular FormulaC13H5Br2ClF4
Molecular Weight432.44 g/mol
Exact Mass429.84
IUPAC Name1-bromo-4-[bromo-(3,4,5-trifluorophenyl)methyl]-2-chloro-5-fluorobenzene
SMILESFc1cc(Br)c(Cl)cc1C(Br)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H5Br2ClF4/c14-7-4-9(17)6(3-8(7)16)12(15)5-1-10(18)13(20)11(19)2-5/h1-4,12H
InChIKeyICXABDCFGUCNJP-UHFFFAOYSA-N
XLogP6.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.44
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-[bromo-(2,4-dichlorophenyl)methyl]-2-chloro-5-fluorobenzene
CID 105400009
1-bromo-4-[bromo-(2,4,6-trimethylphenyl)methyl]-2-chloro-5-fluorobenzene
CID 105400116
1-bromo-4-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-5-fluorobenzene
CID 105399923
1-(4-bromo-5-chloro-2-fluorophenyl)-1-(3,5-dichlorophenyl)-N-methylmethanamine
CID 105398833
1-bromo-2-chloro-4,5-difluorobenzene
CID 2773255
1-bromo-2-chloro-4-[chloro-(4-propan-2-ylphenyl)methyl]-5-fluorobenzene
CID 105399635
1-(4-bromo-5-chloro-2-fluorophenyl)-N,2,2-trimethylpropan-1-amine
CID 105398791
(4-bromo-5-chloro-2-fluorophenyl)-(3-bromo-4-chlorophenyl)methanol
CID 107991356
(4-bromo-5-chloro-2-fluorophenyl)-(4-bromophenyl)methanamine
CID 105398676
1-bromo-4-[bromo-(2,4-dimethoxyphenyl)methyl]-2-chloro-5-fluorobenzene
CID 105400059
(4-bromo-5-chloro-2-fluorophenyl)-(4-fluoro-3-methylphenyl)methanol
CID 105399490
(4-bromo-5-chloro-2-fluorophenyl)-(3,5-dimethylphenyl)methanamine
CID 105398601

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[bromo-(3,4,5-trifluorophenyl)methyl]-2-chloro-5-fluorobenzene?
The IUPAC name of 1-bromo-4-[bromo-(3,4,5-trifluorophenyl)methyl]-2-chloro-5-fluorobenzene (CID 105399963) is 1-bromo-4-[bromo-(3,4,5-trifluorophenyl)methyl]-2-chloro-5-fluorobenzene.
What is the SMILES notation for 1-bromo-4-[bromo-(3,4,5-trifluorophenyl)methyl]-2-chloro-5-fluorobenzene?
The canonical SMILES for 1-bromo-4-[bromo-(3,4,5-trifluorophenyl)methyl]-2-chloro-5-fluorobenzene is Fc1cc(Br)c(Cl)cc1C(Br)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-bromo-4-[bromo-(3,4,5-trifluorophenyl)methyl]-2-chloro-5-fluorobenzene?
The InChIKey is ICXABDCFGUCNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Br2ClF4/c14-7-4-9(17)6(3-8(7)16)12(15)5-1-10(18)13(20)11(19)2-5/h1-4,12H.
What are the key properties of 1-bromo-4-[bromo-(3,4,5-trifluorophenyl)methyl]-2-chloro-5-fluorobenzene?
1-bromo-4-[bromo-(3,4,5-trifluorophenyl)methyl]-2-chloro-5-fluorobenzene has a molecular weight of 432.44 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[bromo-(3,4,5-trifluorophenyl)methyl]-2-chloro-5-fluorobenzene is sourced from PubChem (CID 105399963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).