1-bromo-2-fluoro-4-pent-3-ynoxybenzene

C11H10BrFO — CID 104743936

IUPAC1-bromo-2-fluoro-4-pent-3-ynoxybenzene
SMILESCC#CCCOc1ccc(Br)c(F)c1
InChIInChI=1S/C11H10BrFO/c1-2-3-4-7-14-9-5-6-10(12)11(13)8-9/h5-6,8H,4,7H2,1H3
InChIKeyJXBITVGAAKRYJT-UHFFFAOYSA-N
MW257.10 g/mol
LogP3.38
Rot. Bonds3

About 1-bromo-2-fluoro-4-pent-3-ynoxybenzene

1-bromo-2-fluoro-4-pent-3-ynoxybenzene (PubChem CID 104743936) has the molecular formula C11H10BrFO and a molecular weight of 257.10 g/mol. Its IUPAC name is 1-bromo-2-fluoro-4-pent-3-ynoxybenzene.

Molecular Properties

Compound Name1-bromo-2-fluoro-4-pent-3-ynoxybenzene
PubChem CID104743936
Molecular FormulaC11H10BrFO
Molecular Weight257.10 g/mol
Exact Mass255.99
IUPAC Name1-bromo-2-fluoro-4-pent-3-ynoxybenzene
SMILESCC#CCCOc1ccc(Br)c(F)c1
InChIInChI=1S/C11H10BrFO/c1-2-3-4-7-14-9-5-6-10(12)11(13)8-9/h5-6,8H,4,7H2,1H3
InChIKeyJXBITVGAAKRYJT-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
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-[2-(4-bromo-3-fluorophenoxy)ethoxy]aniline
CID 65203637
1-bromo-2-fluoro-4-tetradecoxybenzene
CID 23354727
6-(4-bromo-3-fluorophenoxy)-N-methylhexan-1-amine
CID 65201441
1-bromo-4-(2-ethylsulfonylethoxy)-2-fluorobenzene
CID 65202505
1-bromo-2-fluoro-4-(3-methylbut-3-enoxy)benzene
CID 114472666
N-[(2-bromo-5-pent-3-ynoxyphenyl)methyl]cyclopropanamine
CID 104805382
2-bromo-5-pent-3-ynoxypyridine
CID 104743964
N-[1-(2-fluoro-4-pent-3-ynoxyphenyl)ethyl]propan-1-amine
CID 107717623
4-[2-(4-bromo-3-fluorophenoxy)ethyl]aniline
CID 65204078
1-bromo-2-fluoro-4-prop-2-ynoxybenzene
CID 65204026
1,9-bis(4-bromo-3-fluorophenoxy)nonan-5-one
CID 122542604
2-[4-[2-(4-bromo-3-fluorophenoxy)ethoxy]phenyl]acetonitrile
CID 63998859

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-4-pent-3-ynoxybenzene?
The IUPAC name of 1-bromo-2-fluoro-4-pent-3-ynoxybenzene (CID 104743936) is 1-bromo-2-fluoro-4-pent-3-ynoxybenzene.
What is the SMILES notation for 1-bromo-2-fluoro-4-pent-3-ynoxybenzene?
The canonical SMILES for 1-bromo-2-fluoro-4-pent-3-ynoxybenzene is CC#CCCOc1ccc(Br)c(F)c1.
What is the InChIKey of 1-bromo-2-fluoro-4-pent-3-ynoxybenzene?
The InChIKey is JXBITVGAAKRYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFO/c1-2-3-4-7-14-9-5-6-10(12)11(13)8-9/h5-6,8H,4,7H2,1H3.
What are the key properties of 1-bromo-2-fluoro-4-pent-3-ynoxybenzene?
1-bromo-2-fluoro-4-pent-3-ynoxybenzene has a molecular weight of 257.10 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluoro-4-pent-3-ynoxybenzene is sourced from PubChem (CID 104743936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).