4-(chloromethyl)-1-(3-ethoxypropoxy)-2-fluorobenzene

C12H16ClFO2 — CID 107691448

IUPAC4-(chloromethyl)-1-(3-ethoxypropoxy)-2-fluorobenzene
SMILESCCOCCCOc1ccc(CCl)cc1F
InChIInChI=1S/C12H16ClFO2/c1-2-15-6-3-7-16-12-5-4-10(9-13)8-11(12)14/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyVXDFLFKREJTFQU-UHFFFAOYSA-N
MW246.71 g/mol
LogP3.37
Rot. Bonds7

About 4-(chloromethyl)-1-(3-ethoxypropoxy)-2-fluorobenzene

4-(chloromethyl)-1-(3-ethoxypropoxy)-2-fluorobenzene (PubChem CID 107691448) has the molecular formula C12H16ClFO2 and a molecular weight of 246.71 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(3-ethoxypropoxy)-2-fluorobenzene.

Molecular Properties

Compound Name4-(chloromethyl)-1-(3-ethoxypropoxy)-2-fluorobenzene
PubChem CID107691448
Molecular FormulaC12H16ClFO2
Molecular Weight246.71 g/mol
Exact Mass246.08
IUPAC Name4-(chloromethyl)-1-(3-ethoxypropoxy)-2-fluorobenzene
SMILESCCOCCCOc1ccc(CCl)cc1F
InChIInChI=1S/C12H16ClFO2/c1-2-15-6-3-7-16-12-5-4-10(9-13)8-11(12)14/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyVXDFLFKREJTFQU-UHFFFAOYSA-N
XLogP3.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.71
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-1-(2-ethylbutoxy)-2-fluorobenzene
CID 107691391
4-(chloromethyl)-2-fluoro-1-(2-methylpentoxy)benzene
CID 107691330
4-(3-ethoxypropoxy)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107666346
4-(chloromethyl)-2-fluoro-1-(2,2,2-trifluoroethoxymethoxy)benzene
CID 107691406
4-(chloromethyl)-1-(cyclopentylmethoxy)-2-fluorobenzene
CID 107691255
N-[[4-(2-ethoxyethoxy)-3-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 107688883
4-(bromomethyl)-2-fluoro-1-[2-(3-methoxypropoxy)ethoxy]benzene
CID 107691568
2-[4-(3-chloropropoxy)-3-fluorophenyl]ethanol
CID 154628107
[4-(ethoxymethoxy)-3-fluorophenyl]methanol
CID 107690890
N-[2-(2,4-difluorophenoxy)ethyl]-4-ethoxybutan-1-amine
CID 62571632
1,4-dichloro-2-(3-ethoxypropoxy)benzene
CID 79005556
4-(chloromethyl)-1,2-dioctoxybenzene
CID 86084009

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(3-ethoxypropoxy)-2-fluorobenzene?
The IUPAC name of 4-(chloromethyl)-1-(3-ethoxypropoxy)-2-fluorobenzene (CID 107691448) is 4-(chloromethyl)-1-(3-ethoxypropoxy)-2-fluorobenzene.
What is the SMILES notation for 4-(chloromethyl)-1-(3-ethoxypropoxy)-2-fluorobenzene?
The canonical SMILES for 4-(chloromethyl)-1-(3-ethoxypropoxy)-2-fluorobenzene is CCOCCCOc1ccc(CCl)cc1F.
What is the InChIKey of 4-(chloromethyl)-1-(3-ethoxypropoxy)-2-fluorobenzene?
The InChIKey is VXDFLFKREJTFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFO2/c1-2-15-6-3-7-16-12-5-4-10(9-13)8-11(12)14/h4-5,8H,2-3,6-7,9H2,1H3.
What are the key properties of 4-(chloromethyl)-1-(3-ethoxypropoxy)-2-fluorobenzene?
4-(chloromethyl)-1-(3-ethoxypropoxy)-2-fluorobenzene has a molecular weight of 246.71 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(3-ethoxypropoxy)-2-fluorobenzene is sourced from PubChem (CID 107691448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).