1-bromo-2-fluoro-3-(3,3,3-trifluoroprop-1-ynyl)benzene

C9H3BrF4 — CID 165451940

IUPAC1-bromo-2-fluoro-3-(3,3,3-trifluoroprop-1-ynyl)benzene
SMILESFc1c(Br)cccc1C#CC(F)(F)F
InChIInChI=1S/C9H3BrF4/c10-7-3-1-2-6(8(7)11)4-5-9(12,13)14/h1-3H
InChIKeyBGPFGWHTHOYOAP-UHFFFAOYSA-N
MW267.02 g/mol
LogP3.50
Rot. Bonds

About 1-bromo-2-fluoro-3-(3,3,3-trifluoroprop-1-ynyl)benzene

1-bromo-2-fluoro-3-(3,3,3-trifluoroprop-1-ynyl)benzene (PubChem CID 165451940) has the molecular formula C9H3BrF4 and a molecular weight of 267.02 g/mol. Its IUPAC name is 1-bromo-2-fluoro-3-(3,3,3-trifluoroprop-1-ynyl)benzene.

Molecular Properties

Compound Name1-bromo-2-fluoro-3-(3,3,3-trifluoroprop-1-ynyl)benzene
PubChem CID165451940
Molecular FormulaC9H3BrF4
Molecular Weight267.02 g/mol
Exact Mass265.94
IUPAC Name1-bromo-2-fluoro-3-(3,3,3-trifluoroprop-1-ynyl)benzene
SMILESFc1c(Br)cccc1C#CC(F)(F)F
InChIInChI=1S/C9H3BrF4/c10-7-3-1-2-6(8(7)11)4-5-9(12,13)14/h1-3H
InChIKeyBGPFGWHTHOYOAP-UHFFFAOYSA-N
XLogP3.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.02
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-Bromo-3,5-bis(trifluoromethyl)benzene
CID 67602
Benzene, 1-bromo-3-(trifluoromethyl)-
CID 9817
3-Bromostyrene
CID 74870
1,4-Dibromo-2-(trifluoromethyl)benzene
CID 82108
3-Bromo-4-fluorotoluene
CID 96745
1-Bromo-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene
CID 4198863
1-Bromo-4-(2,2,2-trifluoroethyl)benzene
CID 10082944
1-Bromo-4-(heptadecafluorooctyl)benzene
CID 4117657
1,3-Dibromo-5-(trifluoromethyl)benzene
CID 2063489
3-Bromo-2-fluorotoluene
CID 108855
5-Bromo-2-fluorotoluene
CID 123527
4-Bromo-3-fluorobenzotrifluoride
CID 142414

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-3-(3,3,3-trifluoroprop-1-ynyl)benzene?
The IUPAC name of 1-bromo-2-fluoro-3-(3,3,3-trifluoroprop-1-ynyl)benzene (CID 165451940) is 1-bromo-2-fluoro-3-(3,3,3-trifluoroprop-1-ynyl)benzene.
What is the SMILES notation for 1-bromo-2-fluoro-3-(3,3,3-trifluoroprop-1-ynyl)benzene?
The canonical SMILES for 1-bromo-2-fluoro-3-(3,3,3-trifluoroprop-1-ynyl)benzene is Fc1c(Br)cccc1C#CC(F)(F)F.
What is the InChIKey of 1-bromo-2-fluoro-3-(3,3,3-trifluoroprop-1-ynyl)benzene?
The InChIKey is BGPFGWHTHOYOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrF4/c10-7-3-1-2-6(8(7)11)4-5-9(12,13)14/h1-3H.
What are the key properties of 1-bromo-2-fluoro-3-(3,3,3-trifluoroprop-1-ynyl)benzene?
1-bromo-2-fluoro-3-(3,3,3-trifluoroprop-1-ynyl)benzene has a molecular weight of 267.02 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluoro-3-(3,3,3-trifluoroprop-1-ynyl)benzene is sourced from PubChem (CID 165451940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).