1-bromo-3-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene

C11H6BrF3 — CID 157405588

IUPAC1-bromo-3-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene
SMILESC=C(C#Cc1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C11H6BrF3/c1-8(11(13,14)15)5-6-9-3-2-4-10(12)7-9/h2-4,7H,1H2
InChIKeyBNRGURKYUWMERF-UHFFFAOYSA-N
MW275.07 g/mol
LogP3.92
Rot. Bonds

About 1-bromo-3-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene

1-bromo-3-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene (PubChem CID 157405588) has the molecular formula C11H6BrF3 and a molecular weight of 275.07 g/mol. Its IUPAC name is 1-bromo-3-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene
PubChem CID157405588
Molecular FormulaC11H6BrF3
Molecular Weight275.07 g/mol
Exact Mass273.96
IUPAC Name1-bromo-3-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene
SMILESC=C(C#Cc1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C11H6BrF3/c1-8(11(13,14)15)5-6-9-3-2-4-10(12)7-9/h2-4,7H,1H2
InChIKeyBNRGURKYUWMERF-UHFFFAOYSA-N
XLogP3.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.07
LogP ≤ 53.92
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

3-Bromotoluene
CID 11560
Benzene, 1-bromo-2-(trifluoromethyl)-
CID 9806
1-Bromo-3,5-bis(trifluoromethyl)benzene
CID 67602
Benzene, 1-bromo-3-(trifluoromethyl)-
CID 9817
Benzene, 1-bromo-4-(trifluoromethyl)-
CID 67872
3-Bromobenzyl bromide
CID 69979
1,4-Dibromo-2-(trifluoromethyl)benzene
CID 82108
3-Bromo-4-fluorotoluene
CID 96745
1-Bromo-4-(difluoromethyl)benzene
CID 2761183
1-Bromo-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene
CID 4198863
3-Bromostyrene
CID 74870
Benzene, 1-bromo-3-ethyl-
CID 123170

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene?
The IUPAC name of 1-bromo-3-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene (CID 157405588) is 1-bromo-3-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene.
What is the SMILES notation for 1-bromo-3-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene?
The canonical SMILES for 1-bromo-3-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene is C=C(C#Cc1cccc(Br)c1)C(F)(F)F.
What is the InChIKey of 1-bromo-3-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene?
The InChIKey is BNRGURKYUWMERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF3/c1-8(11(13,14)15)5-6-9-3-2-4-10(12)7-9/h2-4,7H,1H2.
What are the key properties of 1-bromo-3-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene?
1-bromo-3-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene has a molecular weight of 275.07 g/mol, XLogP of 3.92, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[3-(trifluoromethyl)but-3-en-1-ynyl]benzene is sourced from PubChem (CID 157405588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).