2-bromo-3-(chloromethyl)-1-fluoro-4-(trifluoromethyl)benzene

C8H4BrClF4 — CID 131533803

IUPAC2-bromo-3-(chloromethyl)-1-fluoro-4-(trifluoromethyl)benzene
SMILESFc1ccc(C(F)(F)F)c(CCl)c1Br
InChIInChI=1S/C8H4BrClF4/c9-7-4(3-10)5(8(12,13)14)1-2-6(7)11/h1-2H,3H2
InChIKeyZMZWBYDGWYWSMB-UHFFFAOYSA-N
MW291.47 g/mol
LogP4.35
Rot. Bonds1

About 2-bromo-3-(chloromethyl)-1-fluoro-4-(trifluoromethyl)benzene

2-bromo-3-(chloromethyl)-1-fluoro-4-(trifluoromethyl)benzene (PubChem CID 131533803) has the molecular formula C8H4BrClF4 and a molecular weight of 291.47 g/mol. Its IUPAC name is 2-bromo-3-(chloromethyl)-1-fluoro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-bromo-3-(chloromethyl)-1-fluoro-4-(trifluoromethyl)benzene
PubChem CID131533803
Molecular FormulaC8H4BrClF4
Molecular Weight291.47 g/mol
Exact Mass289.91
IUPAC Name2-bromo-3-(chloromethyl)-1-fluoro-4-(trifluoromethyl)benzene
SMILESFc1ccc(C(F)(F)F)c(CCl)c1Br
InChIInChI=1S/C8H4BrClF4/c9-7-4(3-10)5(8(12,13)14)1-2-6(7)11/h1-2H,3H2
InChIKeyZMZWBYDGWYWSMB-UHFFFAOYSA-N
XLogP4.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.47
LogP ≤ 54.35
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-[2-bromo-3-fluoro-6-(trifluoromethyl)phenyl]acetic acid
CID 171000209
1-bromo-2-(chloromethyl)-3-fluoro-4-(trifluoromethyl)benzene
CID 130758378
2-(chloromethyl)-3,6-bis(trifluoromethyl)benzonitrile
CID 134623920
1-bromo-2-(chloromethyl)-5-fluoro-3-(trifluoromethyl)benzene
CID 131533801
1,5-dibromo-2-(chloromethyl)-3-(trifluoromethyl)benzene
CID 171005765
2-(bromomethyl)-3-fluoro-1,4-bis(trifluoromethyl)benzene
CID 134623922
1-(chloromethyl)-2,3-difluoro-4-(trifluoromethyl)benzene
CID 121234690
2-[2-chloro-3-fluoro-6-(trifluoromethyl)phenyl]acetonitrile
CID 171008918
(2-bromo-3,6-difluorophenyl)methanamine
CID 124707320
1-(chloromethyl)-3-fluoro-2,4-bis(trifluoromethyl)benzene
CID 134617827
2-bromo-5-chloro-1-fluoro-3-(trifluoromethyl)benzene
CID 131150225
3-bromo-2-chloro-1-(chloromethyl)-4-fluorobenzene
CID 131587310

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(chloromethyl)-1-fluoro-4-(trifluoromethyl)benzene?
The IUPAC name of 2-bromo-3-(chloromethyl)-1-fluoro-4-(trifluoromethyl)benzene (CID 131533803) is 2-bromo-3-(chloromethyl)-1-fluoro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-bromo-3-(chloromethyl)-1-fluoro-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-bromo-3-(chloromethyl)-1-fluoro-4-(trifluoromethyl)benzene is Fc1ccc(C(F)(F)F)c(CCl)c1Br.
What is the InChIKey of 2-bromo-3-(chloromethyl)-1-fluoro-4-(trifluoromethyl)benzene?
The InChIKey is ZMZWBYDGWYWSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClF4/c9-7-4(3-10)5(8(12,13)14)1-2-6(7)11/h1-2H,3H2.
What are the key properties of 2-bromo-3-(chloromethyl)-1-fluoro-4-(trifluoromethyl)benzene?
2-bromo-3-(chloromethyl)-1-fluoro-4-(trifluoromethyl)benzene has a molecular weight of 291.47 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(chloromethyl)-1-fluoro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 131533803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).