4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene

C17H13ClF2O — CID 82914835

IUPAC4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene
SMILESFc1ccc(COc2ccc(C#CCCCl)cc2)cc1F
InChIInChI=1S/C17H13ClF2O/c18-10-2-1-3-13-4-7-15(8-5-13)21-12-14-6-9-16(19)17(20)11-14/h4-9,11H,2,10,12H2
InChIKeyKHHBLTDMSROGLD-UHFFFAOYSA-N
MW306.74 g/mol
LogP4.52
Rot. Bonds4

About 4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene

4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene (PubChem CID 82914835) has the molecular formula C17H13ClF2O and a molecular weight of 306.74 g/mol. Its IUPAC name is 4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene.

Molecular Properties

Compound Name4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene
PubChem CID82914835
Molecular FormulaC17H13ClF2O
Molecular Weight306.74 g/mol
Exact Mass306.06
IUPAC Name4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene
SMILESFc1ccc(COc2ccc(C#CCCCl)cc2)cc1F
InChIInChI=1S/C17H13ClF2O/c18-10-2-1-3-13-4-7-15(8-5-13)21-12-14-6-9-16(19)17(20)11-14/h4-9,11H,2,10,12H2
InChIKeyKHHBLTDMSROGLD-UHFFFAOYSA-N
XLogP4.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.74
LogP ≤ 54.52
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

4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-dimethylbenzene
CID 63418429
2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,4-difluorobenzene
CID 63418601
4-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene
CID 82915087
1-chloro-4-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 107885382
3-[4-[(3-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 103040611
4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene
CID 114675605
4-[3-[(3,4-difluorophenyl)methoxy]phenyl]but-3-yn-1-ol
CID 82915423
2-chloro-1-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene
CID 115984000
3-[4-[(4-chloro-3-fluorophenoxy)methyl]phenyl]prop-2-yn-1-ol
CID 82717242
3-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol
CID 82914917
2-chloro-4-[(3,4-difluorophenyl)methoxy]benzonitrile
CID 102674498
3-[5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine
CID 82922857

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene?
The IUPAC name of 4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene (CID 82914835) is 4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene.
What is the SMILES notation for 4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene?
The canonical SMILES for 4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene is Fc1ccc(COc2ccc(C#CCCCl)cc2)cc1F.
What is the InChIKey of 4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene?
The InChIKey is KHHBLTDMSROGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2O/c18-10-2-1-3-13-4-7-15(8-5-13)21-12-14-6-9-16(19)17(20)11-14/h4-9,11H,2,10,12H2.
What are the key properties of 4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene?
4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene has a molecular weight of 306.74 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene is sourced from PubChem (CID 82914835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).