1-chloro-4-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-2-fluorobenzene

C17H13Cl2FO — CID 107885382

IUPAC1-chloro-4-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-2-fluorobenzene
SMILESFc1cc(COc2cccc(C#CCCCl)c2)ccc1Cl
InChIInChI=1S/C17H13Cl2FO/c18-9-2-1-4-13-5-3-6-15(10-13)21-12-14-7-8-16(19)17(20)11-14/h3,5-8,10-11H,2,9,12H2
InChIKeyNCDWIUJSZVZZAL-UHFFFAOYSA-N
MW323.19 g/mol
LogP5.04
Rot. Bonds4

About 1-chloro-4-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-2-fluorobenzene

1-chloro-4-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-2-fluorobenzene (PubChem CID 107885382) has the molecular formula C17H13Cl2FO and a molecular weight of 323.19 g/mol. Its IUPAC name is 1-chloro-4-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-chloro-4-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-2-fluorobenzene
PubChem CID107885382
Molecular FormulaC17H13Cl2FO
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name1-chloro-4-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-2-fluorobenzene
SMILESFc1cc(COc2cccc(C#CCCCl)c2)ccc1Cl
InChIInChI=1S/C17H13Cl2FO/c18-9-2-1-4-13-5-3-6-15(10-13)21-12-14-7-8-16(19)17(20)11-14/h3,5-8,10-11H,2,9,12H2
InChIKeyNCDWIUJSZVZZAL-UHFFFAOYSA-N
XLogP5.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.19
LogP ≤ 55.04
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

1-chloro-2-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene
CID 63418783
4-[3-[(3,4-difluorophenyl)methoxy]phenyl]but-3-yn-1-ol
CID 82915423
4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene
CID 82914835
1-chloro-4-[(3-ethylphenoxy)methyl]-2-fluorobenzene
CID 107888345
3-[3-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol
CID 107885357
1-(4-chlorobut-1-ynyl)-3-(methoxymethoxy)benzene
CID 65364467
3-[4-[(4-chloro-3-fluorophenoxy)methyl]phenyl]prop-2-yn-1-ol
CID 82717242
2-chloro-4-[(4-chloro-3-fluorophenyl)methoxy]aniline
CID 107878038
4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-dimethylbenzene
CID 63418429
4-chloro-1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 114857364
1-chloro-3-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 102858065
4-[3-[(2-chloro-3-fluorophenyl)methoxy]phenyl]but-3-yn-1-ol
CID 115983986

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-2-fluorobenzene?
The IUPAC name of 1-chloro-4-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-2-fluorobenzene (CID 107885382) is 1-chloro-4-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-2-fluorobenzene.
What is the SMILES notation for 1-chloro-4-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-2-fluorobenzene?
The canonical SMILES for 1-chloro-4-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-2-fluorobenzene is Fc1cc(COc2cccc(C#CCCCl)c2)ccc1Cl.
What is the InChIKey of 1-chloro-4-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-2-fluorobenzene?
The InChIKey is NCDWIUJSZVZZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FO/c18-9-2-1-4-13-5-3-6-15(10-13)21-12-14-7-8-16(19)17(20)11-14/h3,5-8,10-11H,2,9,12H2.
What are the key properties of 1-chloro-4-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-2-fluorobenzene?
1-chloro-4-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-2-fluorobenzene has a molecular weight of 323.19 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-2-fluorobenzene is sourced from PubChem (CID 107885382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).