4-(5-bromo-2-fluorophenyl)but-3-yn-1-ol

C10H8BrFO — CID 79742605

IUPAC4-(5-bromo-2-fluorophenyl)but-3-yn-1-ol
SMILESOCCC#Cc1cc(Br)ccc1F
InChIInChI=1S/C10H8BrFO/c11-9-4-5-10(12)8(7-9)3-1-2-6-13/h4-5,7,13H,2,6H2
InChIKeyPZCNXHUBKLFYIV-UHFFFAOYSA-N
MW243.07 g/mol
LogP2.32
Rot. Bonds1

About 4-(5-bromo-2-fluorophenyl)but-3-yn-1-ol

4-(5-bromo-2-fluorophenyl)but-3-yn-1-ol (PubChem CID 79742605) has the molecular formula C10H8BrFO and a molecular weight of 243.07 g/mol. Its IUPAC name is 4-(5-bromo-2-fluorophenyl)but-3-yn-1-ol.

Molecular Properties

Compound Name4-(5-bromo-2-fluorophenyl)but-3-yn-1-ol
PubChem CID79742605
Molecular FormulaC10H8BrFO
Molecular Weight243.07 g/mol
Exact Mass241.97
IUPAC Name4-(5-bromo-2-fluorophenyl)but-3-yn-1-ol
SMILESOCCC#Cc1cc(Br)ccc1F
InChIInChI=1S/C10H8BrFO/c11-9-4-5-10(12)8(7-9)3-1-2-6-13/h4-5,7,13H,2,6H2
InChIKeyPZCNXHUBKLFYIV-UHFFFAOYSA-N
XLogP2.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.07
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(4-bromobut-1-ynyl)-1-fluorobenzene
CID 170467136
N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide
CID 104780935
4-[5-(2,2-difluoroethoxymethyl)-2-fluorophenyl]but-3-yn-1-ol
CID 82006210
methyl N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]carbamate
CID 104780900
3-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 104781081
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate
CID 162386642
1-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]-4-methylpiperidine-2,6-dione
CID 104781092
N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]cyclobutanecarboxamide
CID 104780641
4-(2,4-difluoro-3-methoxyphenyl)but-3-yn-1-ol
CID 134582384
4-chloro-2-(4-chlorobut-1-ynyl)-1-fluorobenzene
CID 170467363
3-(2-amino-5-bromophenyl)prop-2-yn-1-ol
CID 154573956
1-[ethyl-[[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]methyl]amino]-2-methylpropan-2-ol
CID 79379712

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-fluorophenyl)but-3-yn-1-ol?
The IUPAC name of 4-(5-bromo-2-fluorophenyl)but-3-yn-1-ol (CID 79742605) is 4-(5-bromo-2-fluorophenyl)but-3-yn-1-ol.
What is the SMILES notation for 4-(5-bromo-2-fluorophenyl)but-3-yn-1-ol?
The canonical SMILES for 4-(5-bromo-2-fluorophenyl)but-3-yn-1-ol is OCCC#Cc1cc(Br)ccc1F.
What is the InChIKey of 4-(5-bromo-2-fluorophenyl)but-3-yn-1-ol?
The InChIKey is PZCNXHUBKLFYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFO/c11-9-4-5-10(12)8(7-9)3-1-2-6-13/h4-5,7,13H,2,6H2.
What are the key properties of 4-(5-bromo-2-fluorophenyl)but-3-yn-1-ol?
4-(5-bromo-2-fluorophenyl)but-3-yn-1-ol has a molecular weight of 243.07 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-fluorophenyl)but-3-yn-1-ol is sourced from PubChem (CID 79742605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).