1-(4-chlorobut-1-ynyl)-3-fluoro-5-[(2-fluorophenyl)methoxy]benzene

C17H13ClF2O — CID 81315390

IUPAC1-(4-chlorobut-1-ynyl)-3-fluoro-5-[(2-fluorophenyl)methoxy]benzene
SMILESFc1cc(C#CCCCl)cc(OCc2ccccc2F)c1
InChIInChI=1S/C17H13ClF2O/c18-8-4-3-5-13-9-15(19)11-16(10-13)21-12-14-6-1-2-7-17(14)20/h1-2,6-7,9-11H,4,8,12H2
InChIKeySSXDRAJTTPAJDQ-UHFFFAOYSA-N
MW306.74 g/mol
LogP4.52
Rot. Bonds4

About 1-(4-chlorobut-1-ynyl)-3-fluoro-5-[(2-fluorophenyl)methoxy]benzene

1-(4-chlorobut-1-ynyl)-3-fluoro-5-[(2-fluorophenyl)methoxy]benzene (PubChem CID 81315390) has the molecular formula C17H13ClF2O and a molecular weight of 306.74 g/mol. Its IUPAC name is 1-(4-chlorobut-1-ynyl)-3-fluoro-5-[(2-fluorophenyl)methoxy]benzene.

Molecular Properties

Compound Name1-(4-chlorobut-1-ynyl)-3-fluoro-5-[(2-fluorophenyl)methoxy]benzene
PubChem CID81315390
Molecular FormulaC17H13ClF2O
Molecular Weight306.74 g/mol
Exact Mass306.06
IUPAC Name1-(4-chlorobut-1-ynyl)-3-fluoro-5-[(2-fluorophenyl)methoxy]benzene
SMILESFc1cc(C#CCCCl)cc(OCc2ccccc2F)c1
InChIInChI=1S/C17H13ClF2O/c18-8-4-3-5-13-9-15(19)11-16(10-13)21-12-14-6-1-2-7-17(14)20/h1-2,6-7,9-11H,4,8,12H2
InChIKeySSXDRAJTTPAJDQ-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-[3-[(2-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 81314615
3-[[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]pyridine
CID 81325601
2-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]benzonitrile
CID 81315158
2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,4-difluorobenzene
CID 63418601
2-chloro-1-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene
CID 115984000
1-(4-chlorobut-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene
CID 81326215
3-[3-[(2,5-dichlorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
CID 81314508
1-chloro-2-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene
CID 63418783
1-butan-2-yloxy-3-(4-chlorobut-1-ynyl)-5-fluorobenzene
CID 81325984
4-[3-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 81315261
1-[(3-chloro-4-fluorophenyl)methoxy]-3-(3-chloroprop-1-ynyl)-5-fluorobenzene
CID 103040606
3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 81325452

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-1-ynyl)-3-fluoro-5-[(2-fluorophenyl)methoxy]benzene?
The IUPAC name of 1-(4-chlorobut-1-ynyl)-3-fluoro-5-[(2-fluorophenyl)methoxy]benzene (CID 81315390) is 1-(4-chlorobut-1-ynyl)-3-fluoro-5-[(2-fluorophenyl)methoxy]benzene.
What is the SMILES notation for 1-(4-chlorobut-1-ynyl)-3-fluoro-5-[(2-fluorophenyl)methoxy]benzene?
The canonical SMILES for 1-(4-chlorobut-1-ynyl)-3-fluoro-5-[(2-fluorophenyl)methoxy]benzene is Fc1cc(C#CCCCl)cc(OCc2ccccc2F)c1.
What is the InChIKey of 1-(4-chlorobut-1-ynyl)-3-fluoro-5-[(2-fluorophenyl)methoxy]benzene?
The InChIKey is SSXDRAJTTPAJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2O/c18-8-4-3-5-13-9-15(19)11-16(10-13)21-12-14-6-1-2-7-17(14)20/h1-2,6-7,9-11H,4,8,12H2.
What are the key properties of 1-(4-chlorobut-1-ynyl)-3-fluoro-5-[(2-fluorophenyl)methoxy]benzene?
1-(4-chlorobut-1-ynyl)-3-fluoro-5-[(2-fluorophenyl)methoxy]benzene 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 1-(4-chlorobut-1-ynyl)-3-fluoro-5-[(2-fluorophenyl)methoxy]benzene is sourced from PubChem (CID 81315390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).