1-[2-(chloromethyl)-4-ethyloctyl]-3-fluorobenzene

C17H26ClF — CID 66047696

IUPAC1-[2-(chloromethyl)-4-ethyloctyl]-3-fluorobenzene
SMILESCCCCC(CC)CC(CCl)Cc1cccc(F)c1
InChIInChI=1S/C17H26ClF/c1-3-5-7-14(4-2)10-16(13-18)11-15-8-6-9-17(19)12-15/h6,8-9,12,14,16H,3-5,7,10-11,13H2,1-2H3
InChIKeyQNUVTVNZERZVQM-UHFFFAOYSA-N
MW284.85 g/mol
LogP5.83
Rot. Bonds9

About 1-[2-(chloromethyl)-4-ethyloctyl]-3-fluorobenzene

1-[2-(chloromethyl)-4-ethyloctyl]-3-fluorobenzene (PubChem CID 66047696) has the molecular formula C17H26ClF and a molecular weight of 284.85 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-4-ethyloctyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-4-ethyloctyl]-3-fluorobenzene
PubChem CID66047696
Molecular FormulaC17H26ClF
Molecular Weight284.85 g/mol
Exact Mass284.17
IUPAC Name1-[2-(chloromethyl)-4-ethyloctyl]-3-fluorobenzene
SMILESCCCCC(CC)CC(CCl)Cc1cccc(F)c1
InChIInChI=1S/C17H26ClF/c1-3-5-7-14(4-2)10-16(13-18)11-15-8-6-9-17(19)12-15/h6,8-9,12,14,16H,3-5,7,10-11,13H2,1-2H3
InChIKeyQNUVTVNZERZVQM-UHFFFAOYSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.85
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(chloromethyl)dodecyl]-3-fluorobenzene
CID 66050539
1-[2-(chloromethyl)pentyl]-3-fluorobenzene
CID 66034090
1-[2-(chloromethyl)-5-ethoxypentyl]-3-fluorobenzene
CID 66049005
1-chloro-4-[2-(chloromethyl)-4-ethyloctyl]benzene
CID 66035269
1-[2-(chloromethyl)-4-ethyloctyl]-4-methylbenzene
CID 66034803
1-(2-chlorohexyl)-3-fluorobenzene
CID 63542141
2-[(3-fluorophenyl)methyl]octan-1-amine
CID 62529193
2-[(3-chlorophenyl)methyl]-4-ethyloctan-1-ol
CID 66059498
2-[(3-chlorophenyl)methyl]-4-ethyl-N-methyloctan-1-amine
CID 63522273
3-ethyl-1-(3-fluorophenyl)heptan-2-ol
CID 63017524
2-ethyl-N-[2-(3-fluorophenyl)ethyl]hexan-1-amine
CID 63488379
1-chloro-3-[2-(chloromethyl)octyl]benzene
CID 66047919

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-4-ethyloctyl]-3-fluorobenzene?
The IUPAC name of 1-[2-(chloromethyl)-4-ethyloctyl]-3-fluorobenzene (CID 66047696) is 1-[2-(chloromethyl)-4-ethyloctyl]-3-fluorobenzene.
What is the SMILES notation for 1-[2-(chloromethyl)-4-ethyloctyl]-3-fluorobenzene?
The canonical SMILES for 1-[2-(chloromethyl)-4-ethyloctyl]-3-fluorobenzene is CCCCC(CC)CC(CCl)Cc1cccc(F)c1.
What is the InChIKey of 1-[2-(chloromethyl)-4-ethyloctyl]-3-fluorobenzene?
The InChIKey is QNUVTVNZERZVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClF/c1-3-5-7-14(4-2)10-16(13-18)11-15-8-6-9-17(19)12-15/h6,8-9,12,14,16H,3-5,7,10-11,13H2,1-2H3.
What are the key properties of 1-[2-(chloromethyl)-4-ethyloctyl]-3-fluorobenzene?
1-[2-(chloromethyl)-4-ethyloctyl]-3-fluorobenzene has a molecular weight of 284.85 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-4-ethyloctyl]-3-fluorobenzene is sourced from PubChem (CID 66047696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).