4-bromo-2-(but-2-ynoxymethyl)-1-fluorobenzene

C11H10BrFO — CID 140982460

IUPAC4-bromo-2-(but-2-ynoxymethyl)-1-fluorobenzene
SMILESCC#CCOCc1cc(Br)ccc1F
InChIInChI=1S/C11H10BrFO/c1-2-3-6-14-8-9-7-10(12)4-5-11(9)13/h4-5,7H,6,8H2,1H3
InChIKeyCIUTXJIWOLVKOJ-UHFFFAOYSA-N
MW257.10 g/mol
LogP3.13
Rot. Bonds3

About 4-bromo-2-(but-2-ynoxymethyl)-1-fluorobenzene

4-bromo-2-(but-2-ynoxymethyl)-1-fluorobenzene (PubChem CID 140982460) has the molecular formula C11H10BrFO and a molecular weight of 257.10 g/mol. Its IUPAC name is 4-bromo-2-(but-2-ynoxymethyl)-1-fluorobenzene.

Molecular Properties

Compound Name4-bromo-2-(but-2-ynoxymethyl)-1-fluorobenzene
PubChem CID140982460
Molecular FormulaC11H10BrFO
Molecular Weight257.10 g/mol
Exact Mass255.99
IUPAC Name4-bromo-2-(but-2-ynoxymethyl)-1-fluorobenzene
SMILESCC#CCOCc1cc(Br)ccc1F
InChIInChI=1S/C11H10BrFO/c1-2-3-6-14-8-9-7-10(12)4-5-11(9)13/h4-5,7H,6,8H2,1H3
InChIKeyCIUTXJIWOLVKOJ-UHFFFAOYSA-N
XLogP3.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.10
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[[(E)-but-2-enoxy]methyl]-1-fluorobenzene
CID 173323891
4-bromo-2-ethyl-1-fluorobenzene
CID 22641025
1-[5-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]phenyl]ethanol
CID 63533682
4-bromo-2-[[(1S,2S)-2-(bromomethyl)cyclopropyl]methoxymethyl]-1-fluorobenzene
CID 59958673
1-[(5-bromo-2-fluorophenyl)methoxy]-2,4-dimethylbenzene
CID 64763343
2-bromo-1-[(5-bromo-2-fluorophenyl)methoxy]-4-methoxybenzene
CID 104707288
1-[5-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]phenyl]propan-2-amine
CID 63421430
2-[(5-bromo-2-fluorophenyl)methoxy]-1,3-dimethylbenzene
CID 83057703
1-[2-[(5-bromo-2-fluorophenyl)methoxymethyl]cyclopropyl]-N-methylmethanamine
CID 21196152
1-[4-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]phenyl]ethanone
CID 102948055
4-bromo-2-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-fluorobenzene
CID 79453032
1-(5-bromo-2-fluorophenyl)-2-methylpropan-2-amine
CID 62622009

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(but-2-ynoxymethyl)-1-fluorobenzene?
The IUPAC name of 4-bromo-2-(but-2-ynoxymethyl)-1-fluorobenzene (CID 140982460) is 4-bromo-2-(but-2-ynoxymethyl)-1-fluorobenzene.
What is the SMILES notation for 4-bromo-2-(but-2-ynoxymethyl)-1-fluorobenzene?
The canonical SMILES for 4-bromo-2-(but-2-ynoxymethyl)-1-fluorobenzene is CC#CCOCc1cc(Br)ccc1F.
What is the InChIKey of 4-bromo-2-(but-2-ynoxymethyl)-1-fluorobenzene?
The InChIKey is CIUTXJIWOLVKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFO/c1-2-3-6-14-8-9-7-10(12)4-5-11(9)13/h4-5,7H,6,8H2,1H3.
What are the key properties of 4-bromo-2-(but-2-ynoxymethyl)-1-fluorobenzene?
4-bromo-2-(but-2-ynoxymethyl)-1-fluorobenzene has a molecular weight of 257.10 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(but-2-ynoxymethyl)-1-fluorobenzene is sourced from PubChem (CID 140982460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).