1-(bromomethyl)-2,4-difluoro-5-(trifluoromethyl)benzene

C8H4BrF5 — CID 122237187

IUPAC1-(bromomethyl)-2,4-difluoro-5-(trifluoromethyl)benzene
SMILESFc1cc(F)c(C(F)(F)F)cc1CBr
InChIInChI=1S/C8H4BrF5/c9-3-4-1-5(8(12,13)14)7(11)2-6(4)10/h1-2H,3H2
InChIKeyLXQOUUTWBTWLAB-UHFFFAOYSA-N
MW275.01 g/mol
LogP3.88
Rot. Bonds1

About 1-(bromomethyl)-2,4-difluoro-5-(trifluoromethyl)benzene

1-(bromomethyl)-2,4-difluoro-5-(trifluoromethyl)benzene (PubChem CID 122237187) has the molecular formula C8H4BrF5 and a molecular weight of 275.01 g/mol. Its IUPAC name is 1-(bromomethyl)-2,4-difluoro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-2,4-difluoro-5-(trifluoromethyl)benzene
PubChem CID122237187
Molecular FormulaC8H4BrF5
Molecular Weight275.01 g/mol
Exact Mass273.94
IUPAC Name1-(bromomethyl)-2,4-difluoro-5-(trifluoromethyl)benzene
SMILESFc1cc(F)c(C(F)(F)F)cc1CBr
InChIInChI=1S/C8H4BrF5/c9-3-4-1-5(8(12,13)14)7(11)2-6(4)10/h1-2H,3H2
InChIKeyLXQOUUTWBTWLAB-UHFFFAOYSA-N
XLogP3.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.01
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-4,5-bis(trifluoromethyl)phenol
CID 118851209
1-(bromomethyl)-2-methyl-4,5-bis(trifluoromethyl)benzene
CID 135743210
1-(bromomethyl)-2-iodo-4,5-bis(trifluoromethyl)benzene
CID 134638408
1-(bromomethyl)-5-ethyl-2,4-difluorobenzene
CID 148681980
2-[2-bromo-5-fluoro-4-(trifluoromethyl)phenyl]acetic acid
CID 146676121
5-(bromomethyl)-2,4-difluorobenzoic acid
CID 66524399
2-[2-fluoro-4,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 118851669
5-bromo-1-(bromomethyl)-2-fluoro-3-(trifluoromethyl)benzene
CID 131533788
4-(bromomethyl)-1-fluoro-2-(trifluoromethyl)benzene;ethane
CID 155731469
2-(cyanomethyl)-5-fluoro-4-(trifluoromethyl)benzonitrile
CID 169121731
3-[[2,4-difluoro-5-(trifluoromethyl)phenyl]methoxy]azetidine
CID 158758126
1-bromo-2,5-difluoro-4-(trifluoromethyl)benzene
CID 22566588

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2,4-difluoro-5-(trifluoromethyl)benzene?
The IUPAC name of 1-(bromomethyl)-2,4-difluoro-5-(trifluoromethyl)benzene (CID 122237187) is 1-(bromomethyl)-2,4-difluoro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(bromomethyl)-2,4-difluoro-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-(bromomethyl)-2,4-difluoro-5-(trifluoromethyl)benzene is Fc1cc(F)c(C(F)(F)F)cc1CBr.
What is the InChIKey of 1-(bromomethyl)-2,4-difluoro-5-(trifluoromethyl)benzene?
The InChIKey is LXQOUUTWBTWLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF5/c9-3-4-1-5(8(12,13)14)7(11)2-6(4)10/h1-2H,3H2.
What are the key properties of 1-(bromomethyl)-2,4-difluoro-5-(trifluoromethyl)benzene?
1-(bromomethyl)-2,4-difluoro-5-(trifluoromethyl)benzene has a molecular weight of 275.01 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2,4-difluoro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 122237187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).