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

C17H13Cl2FO — CID 63418783

IUPAC1-chloro-2-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene
SMILESFc1cccc(Cl)c1COc1cccc(C#CCCCl)c1
InChIInChI=1S/C17H13Cl2FO/c18-10-2-1-5-13-6-3-7-14(11-13)21-12-15-16(19)8-4-9-17(15)20/h3-4,6-9,11H,2,10,12H2
InChIKeyTTWBXECEMNFGSH-UHFFFAOYSA-N
MW323.19 g/mol
LogP5.04
Rot. Bonds4

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

1-chloro-2-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene (PubChem CID 63418783) has the molecular formula C17H13Cl2FO and a molecular weight of 323.19 g/mol. Its IUPAC name is 1-chloro-2-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-chloro-2-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene
PubChem CID63418783
Molecular FormulaC17H13Cl2FO
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name1-chloro-2-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene
SMILESFc1cccc(Cl)c1COc1cccc(C#CCCCl)c1
InChIInChI=1S/C17H13Cl2FO/c18-10-2-1-5-13-6-3-7-14(11-13)21-12-15-16(19)8-4-9-17(15)20/h3-4,6-9,11H,2,10,12H2
InChIKeyTTWBXECEMNFGSH-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-4-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 107885382
4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]but-3-yn-1-ol
CID 61496372
3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801178
1-chloro-3-fluoro-2-[(3-methylphenoxy)methyl]benzene
CID 60627894
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
1-(4-chlorobut-1-ynyl)-3-(methoxymethoxy)benzene
CID 65364467
4-[3-[(2-chloro-3-fluorophenyl)methoxy]phenyl]but-3-yn-1-ol
CID 115983986
1,3-dichloro-2-[(3-ethynylphenoxy)methyl]benzene
CID 91757458
2-chloro-1-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene
CID 115984000
3-[3-[(5-chloro-2-fluorophenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 103049220
3-[3-[(2-chloro-5-fluorophenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 102619434

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene?
The IUPAC name of 1-chloro-2-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene (CID 63418783) is 1-chloro-2-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene.
What is the SMILES notation for 1-chloro-2-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene?
The canonical SMILES for 1-chloro-2-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene is Fc1cccc(Cl)c1COc1cccc(C#CCCCl)c1.
What is the InChIKey of 1-chloro-2-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene?
The InChIKey is TTWBXECEMNFGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FO/c18-10-2-1-5-13-6-3-7-14(11-13)21-12-15-16(19)8-4-9-17(15)20/h3-4,6-9,11H,2,10,12H2.
What are the key properties of 1-chloro-2-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene?
1-chloro-2-[[3-(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 1-chloro-2-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene is sourced from PubChem (CID 63418783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).