6-(chloromethyl)-4-fluoro-1,3-benzodioxole

C8H6ClFO2 — CID 59129325

IUPAC6-(chloromethyl)-4-fluoro-1,3-benzodioxole
SMILESFc1cc(CCl)cc2c1OCO2
InChIInChI=1S/C8H6ClFO2/c9-3-5-1-6(10)8-7(2-5)11-4-12-8/h1-2H,3-4H2
InChIKeyWOTGRYKCSXLUPJ-UHFFFAOYSA-N
MW188.58 g/mol
LogP2.29
Rot. Bonds1

About 6-(chloromethyl)-4-fluoro-1,3-benzodioxole

6-(chloromethyl)-4-fluoro-1,3-benzodioxole (PubChem CID 59129325) has the molecular formula C8H6ClFO2 and a molecular weight of 188.58 g/mol. Its IUPAC name is 6-(chloromethyl)-4-fluoro-1,3-benzodioxole.

Molecular Properties

Compound Name6-(chloromethyl)-4-fluoro-1,3-benzodioxole
PubChem CID59129325
Molecular FormulaC8H6ClFO2
Molecular Weight188.58 g/mol
Exact Mass188.00
IUPAC Name6-(chloromethyl)-4-fluoro-1,3-benzodioxole
SMILESFc1cc(CCl)cc2c1OCO2
InChIInChI=1S/C8H6ClFO2/c9-3-5-1-6(10)8-7(2-5)11-4-12-8/h1-2H,3-4H2
InChIKeyWOTGRYKCSXLUPJ-UHFFFAOYSA-N
XLogP2.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.58
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,6-difluoro-1,3-benzodioxole
CID 90413773
3-[6-(chloromethyl)-1,3-benzodioxol-4-yl]-5-fluoropyridine;hydrochloride
CID 138039470
3-[(7-fluoro-1,3-benzodioxol-5-yl)methyl]piperidine
CID 117346793
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,3,5-trifluoroaniline
CID 62809286
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine
CID 62539077
6-(2-aminoethyl)-4-fluoro-1,3-benzodioxol-5-ol
CID 117288236
2-(7-fluoro-1,3-benzodioxol-5-yl)propan-1-amine
CID 117286816
1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-2-amine
CID 117323267
6-(fluoromethyl)-1,3-benzodioxole-4-sulfonyl chloride
CID 84707691
5-[(3-fluoro-4-methylphenyl)methyl]-1,3-benzodioxole
CID 153168719
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 117302752
4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-fluoroaniline
CID 43721490

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-4-fluoro-1,3-benzodioxole?
The IUPAC name of 6-(chloromethyl)-4-fluoro-1,3-benzodioxole (CID 59129325) is 6-(chloromethyl)-4-fluoro-1,3-benzodioxole.
What is the SMILES notation for 6-(chloromethyl)-4-fluoro-1,3-benzodioxole?
The canonical SMILES for 6-(chloromethyl)-4-fluoro-1,3-benzodioxole is Fc1cc(CCl)cc2c1OCO2.
What is the InChIKey of 6-(chloromethyl)-4-fluoro-1,3-benzodioxole?
The InChIKey is WOTGRYKCSXLUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFO2/c9-3-5-1-6(10)8-7(2-5)11-4-12-8/h1-2H,3-4H2.
What are the key properties of 6-(chloromethyl)-4-fluoro-1,3-benzodioxole?
6-(chloromethyl)-4-fluoro-1,3-benzodioxole has a molecular weight of 188.58 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-4-fluoro-1,3-benzodioxole is sourced from PubChem (CID 59129325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).