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

C17H13ClF2O — CID 63418601

IUPAC2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,4-difluorobenzene
SMILESFc1ccc(F)c(COc2ccc(C#CCCCl)cc2)c1
InChIInChI=1S/C17H13ClF2O/c18-10-2-1-3-13-4-7-16(8-5-13)21-12-14-11-15(19)6-9-17(14)20/h4-9,11H,2,10,12H2
InChIKeyJBPYLWIRKIBOFO-UHFFFAOYSA-N
MW306.74 g/mol
LogP4.52
Rot. Bonds4

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

2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,4-difluorobenzene (PubChem CID 63418601) has the molecular formula C17H13ClF2O and a molecular weight of 306.74 g/mol. Its IUPAC name is 2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,4-difluorobenzene
PubChem CID63418601
Molecular FormulaC17H13ClF2O
Molecular Weight306.74 g/mol
Exact Mass306.06
IUPAC Name2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,4-difluorobenzene
SMILESFc1ccc(F)c(COc2ccc(C#CCCCl)cc2)c1
InChIInChI=1S/C17H13ClF2O/c18-10-2-1-3-13-4-7-16(8-5-13)21-12-14-11-15(19)6-9-17(14)20/h4-9,11H,2,10,12H2
InChIKeyJBPYLWIRKIBOFO-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-difluorobenzene
CID 82914835
2-chloro-1-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene
CID 115984000
1-(4-chlorobut-1-ynyl)-3-fluoro-5-[(2-fluorophenyl)methoxy]benzene
CID 81315390
1,2-dichloro-3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene
CID 107309244
4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-dimethylbenzene
CID 63418429
4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene
CID 114675605
potassium [4-[(2,5-difluorophenyl)methoxy]phenyl]-trifluoroboranuide
CID 63678052
3-[4-[(2,5-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
CID 65201829
3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 62894107
2-[(3-chlorophenoxy)methyl]-1,4-difluorobenzene
CID 60975597
[4-(4-chlorobut-1-ynyl)-2-fluorophenyl]methanamine
CID 170467770
(1S)-1-[4-[(2,5-difluorophenyl)methoxy]phenyl]ethanol
CID 78930848

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,4-difluorobenzene?
The IUPAC name of 2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,4-difluorobenzene (CID 63418601) is 2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,4-difluorobenzene.
What is the SMILES notation for 2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,4-difluorobenzene?
The canonical SMILES for 2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,4-difluorobenzene is Fc1ccc(F)c(COc2ccc(C#CCCCl)cc2)c1.
What is the InChIKey of 2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,4-difluorobenzene?
The InChIKey is JBPYLWIRKIBOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2O/c18-10-2-1-3-13-4-7-16(8-5-13)21-12-14-11-15(19)6-9-17(14)20/h4-9,11H,2,10,12H2.
What are the key properties of 2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,4-difluorobenzene?
2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,4-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 2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,4-difluorobenzene is sourced from PubChem (CID 63418601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).