1-(chloromethyl)-2-fluoro-3-methoxycyclohexa-1,3-diene

C8H10ClFO — CID 130339025

IUPAC1-(chloromethyl)-2-fluoro-3-methoxycyclohexa-1,3-diene
SMILESCOC1=CCCC(CCl)=C1F
InChIInChI=1S/C8H10ClFO/c1-11-7-4-2-3-6(5-9)8(7)10/h4H,2-3,5H2,1H3
InChIKeyKNMANZTTZSITRM-UHFFFAOYSA-N
MW176.62 g/mol
LogP2.77
Rot. Bonds2

About 1-(chloromethyl)-2-fluoro-3-methoxycyclohexa-1,3-diene

1-(chloromethyl)-2-fluoro-3-methoxycyclohexa-1,3-diene (PubChem CID 130339025) has the molecular formula C8H10ClFO and a molecular weight of 176.62 g/mol. Its IUPAC name is 1-(chloromethyl)-2-fluoro-3-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(chloromethyl)-2-fluoro-3-methoxycyclohexa-1,3-diene
PubChem CID130339025
Molecular FormulaC8H10ClFO
Molecular Weight176.62 g/mol
Exact Mass176.04
IUPAC Name1-(chloromethyl)-2-fluoro-3-methoxycyclohexa-1,3-diene
SMILESCOC1=CCCC(CCl)=C1F
InChIInChI=1S/C8H10ClFO/c1-11-7-4-2-3-6(5-9)8(7)10/h4H,2-3,5H2,1H3
InChIKeyKNMANZTTZSITRM-UHFFFAOYSA-N
XLogP2.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.62
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2-fluoro-3-methoxycyclohexa-1,3-diene?
The IUPAC name of 1-(chloromethyl)-2-fluoro-3-methoxycyclohexa-1,3-diene (CID 130339025) is 1-(chloromethyl)-2-fluoro-3-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 1-(chloromethyl)-2-fluoro-3-methoxycyclohexa-1,3-diene?
The canonical SMILES for 1-(chloromethyl)-2-fluoro-3-methoxycyclohexa-1,3-diene is COC1=CCCC(CCl)=C1F.
What is the InChIKey of 1-(chloromethyl)-2-fluoro-3-methoxycyclohexa-1,3-diene?
The InChIKey is KNMANZTTZSITRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClFO/c1-11-7-4-2-3-6(5-9)8(7)10/h4H,2-3,5H2,1H3.
What are the key properties of 1-(chloromethyl)-2-fluoro-3-methoxycyclohexa-1,3-diene?
1-(chloromethyl)-2-fluoro-3-methoxycyclohexa-1,3-diene has a molecular weight of 176.62 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-fluoro-3-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 130339025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).