1-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-3,4-dihydro-1H-isochromene

C17H16ClFO2 — CID 115956628

IUPAC1-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-3,4-dihydro-1H-isochromene
SMILESFc1cccc(CCl)c1OCC1OCCc2ccccc21
InChIInChI=1S/C17H16ClFO2/c18-10-13-5-3-7-15(19)17(13)21-11-16-14-6-2-1-4-12(14)8-9-20-16/h1-7,16H,8-11H2
InChIKeyZKPCZUYALPAVOL-UHFFFAOYSA-N
MW306.76 g/mol
LogP4.26
Rot. Bonds4

About 1-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-3,4-dihydro-1H-isochromene

1-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-3,4-dihydro-1H-isochromene (PubChem CID 115956628) has the molecular formula C17H16ClFO2 and a molecular weight of 306.76 g/mol. Its IUPAC name is 1-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name1-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-3,4-dihydro-1H-isochromene
PubChem CID115956628
Molecular FormulaC17H16ClFO2
Molecular Weight306.76 g/mol
Exact Mass306.08
IUPAC Name1-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-3,4-dihydro-1H-isochromene
SMILESFc1cccc(CCl)c1OCC1OCCc2ccccc21
InChIInChI=1S/C17H16ClFO2/c18-10-13-5-3-7-15(19)17(13)21-11-16-14-6-2-1-4-12(14)8-9-20-16/h1-7,16H,8-11H2
InChIKeyZKPCZUYALPAVOL-UHFFFAOYSA-N
XLogP4.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.76
LogP ≤ 54.26
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

1-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1,2,3,4-tetrahydronaphthalene
CID 115956622
2-[[2-(chloromethyl)-6-fluorophenoxy]methyl]oxolane
CID 112613634
3-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzaldehyde
CID 115955703
1-[(2-fluoro-5-methylphenoxy)methyl]-3,4-dihydro-1H-isochromene
CID 64854914
2-(chloromethyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)aniline
CID 65023578
potassium [3-(3,4-dihydro-1H-isochromen-1-ylmethoxy)phenyl]-trifluoroboranuide
CID 113236838
4-chloro-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)benzonitrile
CID 80710481
2-(2-bromo-3-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 105121305
1-(3,4-dihydro-1H-isochromen-1-ylmethoxymethyl)cyclohexan-1-amine
CID 64574632
2-[2-[2-(chloromethyl)-6-fluorophenoxy]ethyl]oxolane
CID 112613659
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-3,4-dihydro-1H-isochromene?
The IUPAC name of 1-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-3,4-dihydro-1H-isochromene (CID 115956628) is 1-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 1-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-3,4-dihydro-1H-isochromene?
The canonical SMILES for 1-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-3,4-dihydro-1H-isochromene is Fc1cccc(CCl)c1OCC1OCCc2ccccc21.
What is the InChIKey of 1-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-3,4-dihydro-1H-isochromene?
The InChIKey is ZKPCZUYALPAVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFO2/c18-10-13-5-3-7-15(19)17(13)21-11-16-14-6-2-1-4-12(14)8-9-20-16/h1-7,16H,8-11H2.
What are the key properties of 1-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-3,4-dihydro-1H-isochromene?
1-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-3,4-dihydro-1H-isochromene has a molecular weight of 306.76 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 115956628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).