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

C13H5BrClF5 — CID 107477574

IUPAC1-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-2,3,4-trifluorobenzene
SMILESFc1cc(Cl)c(C(Br)c2ccc(F)c(F)c2F)cc1F
InChIInChI=1S/C13H5BrClF5/c14-11(5-1-2-8(16)13(20)12(5)19)6-3-9(17)10(18)4-7(6)15/h1-4,11H
InChIKeyOMXRARIJCHHKEJ-UHFFFAOYSA-N
MW371.53 g/mol
LogP5.52
Rot. Bonds2

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

1-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-2,3,4-trifluorobenzene (PubChem CID 107477574) has the molecular formula C13H5BrClF5 and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-2,3,4-trifluorobenzene.

Molecular Properties

Compound Name1-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-2,3,4-trifluorobenzene
PubChem CID107477574
Molecular FormulaC13H5BrClF5
Molecular Weight371.53 g/mol
Exact Mass369.92
IUPAC Name1-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-2,3,4-trifluorobenzene
SMILESFc1cc(Cl)c(C(Br)c2ccc(F)c(F)c2F)cc1F
InChIInChI=1S/C13H5BrClF5/c14-11(5-1-2-8(16)13(20)12(5)19)6-3-9(17)10(18)4-7(6)15/h1-4,11H
InChIKeyOMXRARIJCHHKEJ-UHFFFAOYSA-N
XLogP5.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.53
LogP ≤ 55.52
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

(2-chloro-4,5-difluorophenyl)-(2,3,4-trifluorophenyl)methanol
CID 107476982
(2-chloro-4,5-difluorophenyl)-(2,3,4-trifluorophenyl)methanamine
CID 107475989
1-[bromo-(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477553
1-[bromo-(2-fluoro-3-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477536
1-[bromo-(2,4-dichlorophenyl)methyl]-2,4,5-trifluorobenzene
CID 103304158
1-[bromo-(2-chlorophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477492
1-[bromo-(4-chloro-2-methylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 114028124
1-[bromo-(3,4-dichlorophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477662
1-[bromo-(3,5-difluorophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477452
1-[bromo-(2-bromo-5-iodophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 114026323
1-[bromo-[2-(difluoromethoxy)phenyl]methyl]-2-chloro-4,5-difluorobenzene
CID 107477463
3-bromo-5-[bromo-(2,3,4-trifluorophenyl)methyl]-2-chlorothiophene
CID 102836767

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-2,3,4-trifluorobenzene?
The IUPAC name of 1-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-2,3,4-trifluorobenzene (CID 107477574) is 1-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-2,3,4-trifluorobenzene.
What is the SMILES notation for 1-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-2,3,4-trifluorobenzene?
The canonical SMILES for 1-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-2,3,4-trifluorobenzene is Fc1cc(Cl)c(C(Br)c2ccc(F)c(F)c2F)cc1F.
What is the InChIKey of 1-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-2,3,4-trifluorobenzene?
The InChIKey is OMXRARIJCHHKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5BrClF5/c14-11(5-1-2-8(16)13(20)12(5)19)6-3-9(17)10(18)4-7(6)15/h1-4,11H.
What are the key properties of 1-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-2,3,4-trifluorobenzene?
1-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-2,3,4-trifluorobenzene has a molecular weight of 371.53 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-2,3,4-trifluorobenzene is sourced from PubChem (CID 107477574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).