1-(3-chloroprop-1-ynyl)-2-fluoro-3-methoxybenzene

C10H8ClFO — CID 82811273

IUPAC1-(3-chloroprop-1-ynyl)-2-fluoro-3-methoxybenzene
SMILESCOc1cccc(C#CCCl)c1F
InChIInChI=1S/C10H8ClFO/c1-13-9-6-2-4-8(10(9)12)5-3-7-11/h2,4,6H,7H2,1H3
InChIKeyKUVLRMNQKNQMFS-UHFFFAOYSA-N
MW198.62 g/mol
LogP2.42
Rot. Bonds1

About 1-(3-chloroprop-1-ynyl)-2-fluoro-3-methoxybenzene

1-(3-chloroprop-1-ynyl)-2-fluoro-3-methoxybenzene (PubChem CID 82811273) has the molecular formula C10H8ClFO and a molecular weight of 198.62 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-2-fluoro-3-methoxybenzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-2-fluoro-3-methoxybenzene
PubChem CID82811273
Molecular FormulaC10H8ClFO
Molecular Weight198.62 g/mol
Exact Mass198.02
IUPAC Name1-(3-chloroprop-1-ynyl)-2-fluoro-3-methoxybenzene
SMILESCOc1cccc(C#CCCl)c1F
InChIInChI=1S/C10H8ClFO/c1-13-9-6-2-4-8(10(9)12)5-3-7-11/h2,4,6H,7H2,1H3
InChIKeyKUVLRMNQKNQMFS-UHFFFAOYSA-N
XLogP2.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.62
LogP ≤ 52.42
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

4-(2-fluoro-3-methoxyphenyl)-2-methylbut-3-yn-2-amine
CID 82811565
1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluoro-3-methoxybenzene
CID 104794301
1-(3-chloroprop-1-ynyl)-2-fluorobenzene
CID 62491037
1-(3-bromoprop-1-ynyl)-2-methoxybenzene
CID 19973041
1-chloro-4-(3-chloroprop-1-ynyl)-3-fluoro-2-methylbenzene
CID 130593413
1-chloro-2-fluoro-3-methoxybenzene;methane
CID 142301090
1-(3-chloroprop-1-ynyl)-2-(3,3-dimethylbutoxy)benzene
CID 54958041
1-(3-chloroprop-1-ynyl)-2-(2-methylsulfonylethoxy)benzene
CID 54914523
4-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-amine
CID 104792644
N-chloro-1-(2-fluoro-3-methoxyphenyl)methanamine
CID 89169985
2-fluoro-1-methoxy-3-(methoxymethyl)benzene
CID 70661160
1,2-bis[2-(2-methoxyphenyl)ethynyl]benzene
CID 11313747

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-ynyl)-2-fluoro-3-methoxybenzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-2-fluoro-3-methoxybenzene (CID 82811273) is 1-(3-chloroprop-1-ynyl)-2-fluoro-3-methoxybenzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-2-fluoro-3-methoxybenzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-2-fluoro-3-methoxybenzene is COc1cccc(C#CCCl)c1F.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-2-fluoro-3-methoxybenzene?
The InChIKey is KUVLRMNQKNQMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFO/c1-13-9-6-2-4-8(10(9)12)5-3-7-11/h2,4,6H,7H2,1H3.
What are the key properties of 1-(3-chloroprop-1-ynyl)-2-fluoro-3-methoxybenzene?
1-(3-chloroprop-1-ynyl)-2-fluoro-3-methoxybenzene has a molecular weight of 198.62 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-1-ynyl)-2-fluoro-3-methoxybenzene is sourced from PubChem (CID 82811273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).