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

C16H11Cl2FO — CID 102858065

IUPAC1-chloro-3-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene
SMILESFc1c(Cl)cccc1COc1cccc(C#CCCl)c1
InChIInChI=1S/C16H11Cl2FO/c17-9-3-5-12-4-1-7-14(10-12)20-11-13-6-2-8-15(18)16(13)19/h1-2,4,6-8,10H,9,11H2
InChIKeyNYXCJIPCSILHBW-UHFFFAOYSA-N
MW309.17 g/mol
LogP4.65
Rot. Bonds3

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

1-chloro-3-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene (PubChem CID 102858065) has the molecular formula C16H11Cl2FO and a molecular weight of 309.17 g/mol. Its IUPAC name is 1-chloro-3-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-chloro-3-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene
PubChem CID102858065
Molecular FormulaC16H11Cl2FO
Molecular Weight309.17 g/mol
Exact Mass308.02
IUPAC Name1-chloro-3-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene
SMILESFc1c(Cl)cccc1COc1cccc(C#CCCl)c1
InChIInChI=1S/C16H11Cl2FO/c17-9-3-5-12-4-1-7-14(10-12)20-11-13-6-2-8-15(18)16(13)19/h1-2,4,6-8,10H,9,11H2
InChIKeyNYXCJIPCSILHBW-UHFFFAOYSA-N
XLogP4.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 54.65
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-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluoro-3-methoxybenzene
CID 104794301
4-chloro-1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 114857364
1-chloro-3-[[3-(chloromethyl)phenoxy]methyl]-2-fluorobenzene
CID 102856363
3-[3-[(2-chloro-5-fluorophenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 102619434
3-[3-[(5-chloro-2-fluorophenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 103049220
4-[3-[(2-chloro-3-fluorophenyl)methoxy]phenyl]but-3-yn-1-ol
CID 115983986
1-(3-chloroprop-1-ynyl)-3-(2-fluoroethoxy)benzene
CID 80695454
3-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801179
1-chloro-2-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-3-fluorobenzene
CID 63418783
1-(3-chloroprop-1-ynyl)-3-(3-fluoropropoxy)benzene
CID 81113534
1-(3-chloroprop-1-ynyl)-3-(2-methylpropoxy)benzene
CID 60799909
3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801178

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene?
The IUPAC name of 1-chloro-3-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene (CID 102858065) is 1-chloro-3-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene.
What is the SMILES notation for 1-chloro-3-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene?
The canonical SMILES for 1-chloro-3-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene is Fc1c(Cl)cccc1COc1cccc(C#CCCl)c1.
What is the InChIKey of 1-chloro-3-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene?
The InChIKey is NYXCJIPCSILHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2FO/c17-9-3-5-12-4-1-7-14(10-12)20-11-13-6-2-8-15(18)16(13)19/h1-2,4,6-8,10H,9,11H2.
What are the key properties of 1-chloro-3-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene?
1-chloro-3-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene has a molecular weight of 309.17 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene is sourced from PubChem (CID 102858065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).