1-bromo-4,5-difluoro-3-methyl-2-(trifluoromethyl)benzene

C8H4BrF5 — CID 170917204

IUPAC1-bromo-4,5-difluoro-3-methyl-2-(trifluoromethyl)benzene
SMILESCc1c(F)c(F)cc(Br)c1C(F)(F)F
InChIInChI=1S/C8H4BrF5/c1-3-6(8(12,13)14)4(9)2-5(10)7(3)11/h2H,1H3
InChIKeyPHJJCZJEYJVARG-UHFFFAOYSA-N
MW275.01 g/mol
LogP4.05
Rot. Bonds

About 1-bromo-4,5-difluoro-3-methyl-2-(trifluoromethyl)benzene

1-bromo-4,5-difluoro-3-methyl-2-(trifluoromethyl)benzene (PubChem CID 170917204) has the molecular formula C8H4BrF5 and a molecular weight of 275.01 g/mol. Its IUPAC name is 1-bromo-4,5-difluoro-3-methyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-4,5-difluoro-3-methyl-2-(trifluoromethyl)benzene
PubChem CID170917204
Molecular FormulaC8H4BrF5
Molecular Weight275.01 g/mol
Exact Mass273.94
IUPAC Name1-bromo-4,5-difluoro-3-methyl-2-(trifluoromethyl)benzene
SMILESCc1c(F)c(F)cc(Br)c1C(F)(F)F
InChIInChI=1S/C8H4BrF5/c1-3-6(8(12,13)14)4(9)2-5(10)7(3)11/h2H,1H3
InChIKeyPHJJCZJEYJVARG-UHFFFAOYSA-N
XLogP4.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.01
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2,3,5-trifluoro-4-(trifluoromethyl)benzene
CID 169336513
6-bromo-3,4-difluoro-2-methylaniline
CID 14738850
1,5-dibromo-2,3,4-tris(trifluoromethyl)benzene
CID 162536983
1-bromo-3-fluoro-5-methoxy-2-(trifluoromethyl)benzene
CID 171000164
1-bromo-5-methyl-2,3-bis(trifluoromethyl)benzene
CID 135743181
ethane;1,2,4,5-tetrafluoro-3-methylbenzene
CID 143259717
1,2,4-trifluoro-3,5-dimethyl-6-(trifluoromethyl)benzene
CID 146848679
2-(3-bromo-2,5,6-trifluorophenyl)propan-2-ol
CID 117113950
1-bromo-4-iodo-3-methyl-2-(trifluoromethyl)benzene
CID 166637898
3-bromo-5-methyl-4-(trifluoromethyl)phenol
CID 131628338
4-bromo-2,6-difluoro-3-methylaniline
CID 57493956
1-bromo-5-(difluoromethyl)-3-fluoro-2-(trifluoromethyl)benzene
CID 171007965

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4,5-difluoro-3-methyl-2-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-4,5-difluoro-3-methyl-2-(trifluoromethyl)benzene (CID 170917204) is 1-bromo-4,5-difluoro-3-methyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-4,5-difluoro-3-methyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-4,5-difluoro-3-methyl-2-(trifluoromethyl)benzene is Cc1c(F)c(F)cc(Br)c1C(F)(F)F.
What is the InChIKey of 1-bromo-4,5-difluoro-3-methyl-2-(trifluoromethyl)benzene?
The InChIKey is PHJJCZJEYJVARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF5/c1-3-6(8(12,13)14)4(9)2-5(10)7(3)11/h2H,1H3.
What are the key properties of 1-bromo-4,5-difluoro-3-methyl-2-(trifluoromethyl)benzene?
1-bromo-4,5-difluoro-3-methyl-2-(trifluoromethyl)benzene has a molecular weight of 275.01 g/mol, XLogP of 4.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4,5-difluoro-3-methyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 170917204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).