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

C17H13Cl2FO — CID 115984000

IUPAC2-chloro-1-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene
SMILESFc1cccc(COc2ccc(C#CCCCl)cc2)c1Cl
InChIInChI=1S/C17H13Cl2FO/c18-11-2-1-4-13-7-9-15(10-8-13)21-12-14-5-3-6-16(20)17(14)19/h3,5-10H,2,11-12H2
InChIKeyQMJDIVIAKTZTJP-UHFFFAOYSA-N
MW323.19 g/mol
LogP5.04
Rot. Bonds4

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

2-chloro-1-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene (PubChem CID 115984000) has the molecular formula C17H13Cl2FO and a molecular weight of 323.19 g/mol. Its IUPAC name is 2-chloro-1-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene.

Molecular Properties

Compound Name2-chloro-1-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene
PubChem CID115984000
Molecular FormulaC17H13Cl2FO
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name2-chloro-1-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene
SMILESFc1cccc(COc2ccc(C#CCCCl)cc2)c1Cl
InChIInChI=1S/C17H13Cl2FO/c18-11-2-1-4-13-7-9-15(10-8-13)21-12-14-5-3-6-16(20)17(14)19/h3,5-10H,2,11-12H2
InChIKeyQMJDIVIAKTZTJP-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

1,2-dichloro-3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene
CID 107309244
4-[3-[(2-chloro-3-fluorophenyl)methoxy]phenyl]but-3-yn-1-ol
CID 115983986
2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,4-difluorobenzene
CID 63418601
4-[(2-chloro-3-fluorophenyl)methoxy]phenol
CID 112652557
1-(4-chlorobut-1-ynyl)-3-fluoro-5-[(2-fluorophenyl)methoxy]benzene
CID 81315390
4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene
CID 82914835
3-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 62894107
2-chloro-1-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-3-fluorobenzene
CID 115984008
1-chloro-2-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene
CID 63418783
4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]but-3-yn-1-ol
CID 61496372
2-chloro-1-[[3-(chloromethyl)phenoxy]methyl]-3-fluorobenzene
CID 112652526
1-chloro-4-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 107885382

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene?
The IUPAC name of 2-chloro-1-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene (CID 115984000) is 2-chloro-1-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene.
What is the SMILES notation for 2-chloro-1-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene?
The canonical SMILES for 2-chloro-1-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene is Fc1cccc(COc2ccc(C#CCCCl)cc2)c1Cl.
What is the InChIKey of 2-chloro-1-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene?
The InChIKey is QMJDIVIAKTZTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FO/c18-11-2-1-4-13-7-9-15(10-8-13)21-12-14-5-3-6-16(20)17(14)19/h3,5-10H,2,11-12H2.
What are the key properties of 2-chloro-1-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene?
2-chloro-1-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-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 2-chloro-1-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene is sourced from PubChem (CID 115984000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).