1-(4-bromobut-1-ynyl)-2-fluoro-4-(trifluoromethoxy)benzene

C11H7BrF4O — CID 170466942

IUPAC1-(4-bromobut-1-ynyl)-2-fluoro-4-(trifluoromethoxy)benzene
SMILESFc1cc(OC(F)(F)F)ccc1C#CCCBr
InChIInChI=1S/C11H7BrF4O/c12-6-2-1-3-8-4-5-9(7-10(8)13)17-11(14,15)16/h4-5,7H,2,6H2
InChIKeyFZFYIBMREMUURM-UHFFFAOYSA-N
MW311.07 g/mol
LogP3.86
Rot. Bonds2

About 1-(4-bromobut-1-ynyl)-2-fluoro-4-(trifluoromethoxy)benzene

1-(4-bromobut-1-ynyl)-2-fluoro-4-(trifluoromethoxy)benzene (PubChem CID 170466942) has the molecular formula C11H7BrF4O and a molecular weight of 311.07 g/mol. Its IUPAC name is 1-(4-bromobut-1-ynyl)-2-fluoro-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-(4-bromobut-1-ynyl)-2-fluoro-4-(trifluoromethoxy)benzene
PubChem CID170466942
Molecular FormulaC11H7BrF4O
Molecular Weight311.07 g/mol
Exact Mass309.96
IUPAC Name1-(4-bromobut-1-ynyl)-2-fluoro-4-(trifluoromethoxy)benzene
SMILESFc1cc(OC(F)(F)F)ccc1C#CCCBr
InChIInChI=1S/C11H7BrF4O/c12-6-2-1-3-8-4-5-9(7-10(8)13)17-11(14,15)16/h4-5,7H,2,6H2
InChIKeyFZFYIBMREMUURM-UHFFFAOYSA-N
XLogP3.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.07
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromobut-1-ynyl)-2-chloro-4-(trifluoromethoxy)benzene
CID 170466940
3-[2-fluoro-4-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol
CID 169487403
2-fluoro-4-(trifluoromethoxy)benzonitrile
CID 66523443
4-(4-bromobut-1-ynyl)-3-fluorobenzenesulfonamide
CID 170466747
methyl 4-(4-bromobut-1-ynyl)-3-fluorobenzoate
CID 170466613
2-[4-(methylamino)but-1-ynyl]-5-(trifluoromethoxy)aniline
CID 170465206
1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 65202491
4-bromo-2-(4-bromobut-1-ynyl)-1-fluorobenzene
CID 170467136
2-bromo-1-(4-bromobut-1-ynyl)-4-chlorobenzene
CID 170467139
4-butan-2-yloxy-1-(4-chlorobut-1-ynyl)-2-fluorobenzene
CID 65202440
1-(3-chloroprop-1-ynyl)-4-(difluoromethoxy)-2-fluorobenzene
CID 65202202
2-(4-bromobut-1-ynyl)-4-methoxybenzonitrile
CID 170466558

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobut-1-ynyl)-2-fluoro-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-(4-bromobut-1-ynyl)-2-fluoro-4-(trifluoromethoxy)benzene (CID 170466942) is 1-(4-bromobut-1-ynyl)-2-fluoro-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-(4-bromobut-1-ynyl)-2-fluoro-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-(4-bromobut-1-ynyl)-2-fluoro-4-(trifluoromethoxy)benzene is Fc1cc(OC(F)(F)F)ccc1C#CCCBr.
What is the InChIKey of 1-(4-bromobut-1-ynyl)-2-fluoro-4-(trifluoromethoxy)benzene?
The InChIKey is FZFYIBMREMUURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF4O/c12-6-2-1-3-8-4-5-9(7-10(8)13)17-11(14,15)16/h4-5,7H,2,6H2.
What are the key properties of 1-(4-bromobut-1-ynyl)-2-fluoro-4-(trifluoromethoxy)benzene?
1-(4-bromobut-1-ynyl)-2-fluoro-4-(trifluoromethoxy)benzene has a molecular weight of 311.07 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobut-1-ynyl)-2-fluoro-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 170466942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).