1-(4-chloro-2,5-difluorophenyl)but-3-yn-1-one

C10H5ClF2O — CID 114962072

IUPAC1-(4-chloro-2,5-difluorophenyl)but-3-yn-1-one
SMILESC#CCC(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C10H5ClF2O/c1-2-3-10(14)6-4-9(13)7(11)5-8(6)12/h1,4-5H,3H2
InChIKeyQBEDNNUGHUGVQW-UHFFFAOYSA-N
MW214.60 g/mol
LogP2.82
Rot. Bonds2

About 1-(4-chloro-2,5-difluorophenyl)but-3-yn-1-one

1-(4-chloro-2,5-difluorophenyl)but-3-yn-1-one (PubChem CID 114962072) has the molecular formula C10H5ClF2O and a molecular weight of 214.60 g/mol. Its IUPAC name is 1-(4-chloro-2,5-difluorophenyl)but-3-yn-1-one.

Molecular Properties

Compound Name1-(4-chloro-2,5-difluorophenyl)but-3-yn-1-one
PubChem CID114962072
Molecular FormulaC10H5ClF2O
Molecular Weight214.60 g/mol
Exact Mass214.00
IUPAC Name1-(4-chloro-2,5-difluorophenyl)but-3-yn-1-one
SMILESC#CCC(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C10H5ClF2O/c1-2-3-10(14)6-4-9(13)7(11)5-8(6)12/h1,4-5H,3H2
InChIKeyQBEDNNUGHUGVQW-UHFFFAOYSA-N
XLogP2.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.60
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(4-chloro-2,5-difluorophenyl)propan-1-one
CID 84787105
1-(4-chloro-2,5-difluorophenyl)-2-(methylamino)ethanone
CID 84787100
1-(2,5-difluorophenyl)but-3-yn-1-one
CID 63661122
1-(4-chloro-2,5-difluorophenyl)-2-cyclopropylethanone
CID 114974728
1-(4-chloro-2,5-difluorophenyl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 115816050
1-(4-chloro-2,5-difluorophenyl)undecan-1-one
CID 114968948
2-(4-chloro-2,5-difluorophenyl)-2-oxoacetic acid
CID 117314948
(2-chloro-4,5-difluorophenyl)-(4-chloro-2,5-difluorophenyl)methanone
CID 107475698
2-(4-bromophenyl)-1-(4-chloro-2,5-difluorophenyl)ethanone
CID 82771447
prop-2-ynyl 2-chloro-4,5-difluorobenzoate
CID 86639398
1-(4-chloro-2,5-difluorophenyl)-2-(3-chloro-4-pyridinyl)ethanone
CID 112655306
(4-chloro-2,5-difluorophenyl)-pyrrolidin-1-ylmethanone
CID 82772045

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-difluorophenyl)but-3-yn-1-one?
The IUPAC name of 1-(4-chloro-2,5-difluorophenyl)but-3-yn-1-one (CID 114962072) is 1-(4-chloro-2,5-difluorophenyl)but-3-yn-1-one.
What is the SMILES notation for 1-(4-chloro-2,5-difluorophenyl)but-3-yn-1-one?
The canonical SMILES for 1-(4-chloro-2,5-difluorophenyl)but-3-yn-1-one is C#CCC(=O)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2,5-difluorophenyl)but-3-yn-1-one?
The InChIKey is QBEDNNUGHUGVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF2O/c1-2-3-10(14)6-4-9(13)7(11)5-8(6)12/h1,4-5H,3H2.
What are the key properties of 1-(4-chloro-2,5-difluorophenyl)but-3-yn-1-one?
1-(4-chloro-2,5-difluorophenyl)but-3-yn-1-one has a molecular weight of 214.60 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-difluorophenyl)but-3-yn-1-one is sourced from PubChem (CID 114962072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).