1-chloro-2-(3-chloroprop-1-ynyl)-3-fluorobenzene

C9H5Cl2F — CID 130512118

IUPAC1-chloro-2-(3-chloroprop-1-ynyl)-3-fluorobenzene
SMILESFc1cccc(Cl)c1C#CCCl
InChIInChI=1S/C9H5Cl2F/c10-6-2-3-7-8(11)4-1-5-9(7)12/h1,4-5H,6H2
InChIKeySTCYUADZYFMWBT-UHFFFAOYSA-N
MW203.04 g/mol
LogP3.07
Rot. Bonds

About 1-chloro-2-(3-chloroprop-1-ynyl)-3-fluorobenzene

1-chloro-2-(3-chloroprop-1-ynyl)-3-fluorobenzene (PubChem CID 130512118) has the molecular formula C9H5Cl2F and a molecular weight of 203.04 g/mol. Its IUPAC name is 1-chloro-2-(3-chloroprop-1-ynyl)-3-fluorobenzene.

Molecular Properties

Compound Name1-chloro-2-(3-chloroprop-1-ynyl)-3-fluorobenzene
PubChem CID130512118
Molecular FormulaC9H5Cl2F
Molecular Weight203.04 g/mol
Exact Mass201.98
IUPAC Name1-chloro-2-(3-chloroprop-1-ynyl)-3-fluorobenzene
SMILESFc1cccc(Cl)c1C#CCCl
InChIInChI=1S/C9H5Cl2F/c10-6-2-3-7-8(11)4-1-5-9(7)12/h1,4-5H,6H2
InChIKeySTCYUADZYFMWBT-UHFFFAOYSA-N
XLogP3.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.04
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-(2-chloro-6-fluorophenyl)but-3-ynenitrile
CID 170474363
1-(3-chloroprop-1-ynyl)-2-fluorobenzene
CID 62491037
2-(4-chlorobut-1-ynyl)-3-fluorophenol
CID 170467393
1-chloro-2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]-3-fluorobenzene
CID 63418212
5-(2,6-difluorophenyl)pent-4-yn-1-amine
CID 106220097
1-[3-(2,6-difluorophenyl)prop-2-ynyl]piperidine
CID 160625722
1-chloro-2,3-difluorobenzene
CID 157449386
2-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]-1,3-difluorobenzene
CID 114932781
3-(2-amino-6-fluorophenyl)prop-2-yne-1-thiol
CID 169486241
2-(4-chlorobut-1-ynyl)-6-fluorobenzonitrile
CID 170467772
1-chloro-3-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 102858065
1,3-dichloro-2-ethynylbenzene
CID 22271730

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(3-chloroprop-1-ynyl)-3-fluorobenzene?
The IUPAC name of 1-chloro-2-(3-chloroprop-1-ynyl)-3-fluorobenzene (CID 130512118) is 1-chloro-2-(3-chloroprop-1-ynyl)-3-fluorobenzene.
What is the SMILES notation for 1-chloro-2-(3-chloroprop-1-ynyl)-3-fluorobenzene?
The canonical SMILES for 1-chloro-2-(3-chloroprop-1-ynyl)-3-fluorobenzene is Fc1cccc(Cl)c1C#CCCl.
What is the InChIKey of 1-chloro-2-(3-chloroprop-1-ynyl)-3-fluorobenzene?
The InChIKey is STCYUADZYFMWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2F/c10-6-2-3-7-8(11)4-1-5-9(7)12/h1,4-5H,6H2.
What are the key properties of 1-chloro-2-(3-chloroprop-1-ynyl)-3-fluorobenzene?
1-chloro-2-(3-chloroprop-1-ynyl)-3-fluorobenzene has a molecular weight of 203.04 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(3-chloroprop-1-ynyl)-3-fluorobenzene is sourced from PubChem (CID 130512118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).