1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3-difluorobenzene

C14H8BrF5 — CID 134625578

IUPAC1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3-difluorobenzene
SMILESFc1cccc(-c2ccc(C(F)(F)F)c(CBr)c2)c1F
InChIInChI=1S/C14H8BrF5/c15-7-9-6-8(4-5-11(9)14(18,19)20)10-2-1-3-12(16)13(10)17/h1-6H,7H2
InChIKeyHQVGKIMITMGPCL-UHFFFAOYSA-N
MW351.11 g/mol
LogP5.55
Rot. Bonds2

About 1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3-difluorobenzene

1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3-difluorobenzene (PubChem CID 134625578) has the molecular formula C14H8BrF5 and a molecular weight of 351.11 g/mol. Its IUPAC name is 1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3-difluorobenzene
PubChem CID134625578
Molecular FormulaC14H8BrF5
Molecular Weight351.11 g/mol
Exact Mass349.97
IUPAC Name1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3-difluorobenzene
SMILESFc1cccc(-c2ccc(C(F)(F)F)c(CBr)c2)c1F
InChIInChI=1S/C14H8BrF5/c15-7-9-6-8(4-5-11(9)14(18,19)20)10-2-1-3-12(16)13(10)17/h1-6H,7H2
InChIKeyHQVGKIMITMGPCL-UHFFFAOYSA-N
XLogP5.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.11
LogP ≤ 55.55
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

1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,4,5-trichlorobenzene
CID 134625583
1-[2-(bromomethyl)-4-fluorophenyl]-2,3-difluorobenzene
CID 134619357
1-(2,3-difluorophenyl)-3-fluoro-2-methyl-4-(trifluoromethyl)benzene
CID 157221283
1-[5-chloro-2-(trifluoromethyl)phenyl]-2,3-difluorobenzene
CID 134629587
1-[4-chloro-2-(trifluoromethyl)phenyl]-2,3-difluorobenzene
CID 118822699
1,2-difluoro-3-(4-fluoro-3-methylphenyl)benzene
CID 134627237
[2-fluoro-5-[2-(trifluoromethyl)phenyl]phenyl]methanol
CID 134628152
1-[4-[2-[4-(2,3-difluorophenyl)phenyl]ethyl]phenyl]-2,3-difluorobenzene
CID 145190547
3-bromo-1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene
CID 171007707
1-(bromomethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene
CID 134625614
4-(2,3-difluorophenyl)-5-(trifluoromethyl)pyridin-2-amine
CID 119001740
1-[3-(bromomethyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzene
CID 118086167

Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3-difluorobenzene?
The IUPAC name of 1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3-difluorobenzene (CID 134625578) is 1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3-difluorobenzene is Fc1cccc(-c2ccc(C(F)(F)F)c(CBr)c2)c1F.
What is the InChIKey of 1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3-difluorobenzene?
The InChIKey is HQVGKIMITMGPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF5/c15-7-9-6-8(4-5-11(9)14(18,19)20)10-2-1-3-12(16)13(10)17/h1-6H,7H2.
What are the key properties of 1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3-difluorobenzene?
1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3-difluorobenzene has a molecular weight of 351.11 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)-4-(trifluoromethyl)phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 134625578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).