1-[2-(chloromethyl)-5-ethoxypentyl]-3-fluorobenzene

C14H20ClFO — CID 66049005

IUPAC1-[2-(chloromethyl)-5-ethoxypentyl]-3-fluorobenzene
SMILESCCOCCCC(CCl)Cc1cccc(F)c1
InChIInChI=1S/C14H20ClFO/c1-2-17-8-4-6-13(11-15)9-12-5-3-7-14(16)10-12/h3,5,7,10,13H,2,4,6,8-9,11H2,1H3
InChIKeyUGHQPUICQNJRTQ-UHFFFAOYSA-N
MW258.76 g/mol
LogP4.04
Rot. Bonds8

About 1-[2-(chloromethyl)-5-ethoxypentyl]-3-fluorobenzene

1-[2-(chloromethyl)-5-ethoxypentyl]-3-fluorobenzene (PubChem CID 66049005) has the molecular formula C14H20ClFO and a molecular weight of 258.76 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-5-ethoxypentyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-5-ethoxypentyl]-3-fluorobenzene
PubChem CID66049005
Molecular FormulaC14H20ClFO
Molecular Weight258.76 g/mol
Exact Mass258.12
IUPAC Name1-[2-(chloromethyl)-5-ethoxypentyl]-3-fluorobenzene
SMILESCCOCCCC(CCl)Cc1cccc(F)c1
InChIInChI=1S/C14H20ClFO/c1-2-17-8-4-6-13(11-15)9-12-5-3-7-14(16)10-12/h3,5,7,10,13H,2,4,6,8-9,11H2,1H3
InChIKeyUGHQPUICQNJRTQ-UHFFFAOYSA-N
XLogP4.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.76
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-[2-(chloromethyl)dodecyl]-3-fluorobenzene
CID 66050539
1-[2-(chloromethyl)pentyl]-3-fluorobenzene
CID 66034090
1-[2-(chloromethyl)-4-ethyloctyl]-3-fluorobenzene
CID 66047696
1-bromo-3-[2-(chloromethyl)-4-ethoxybutyl]benzene
CID 66049447
5-ethoxy-2-[(3-methylphenyl)methyl]pentan-1-ol
CID 66058434
2-[(3-fluorophenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-ol
CID 66058858
4-ethoxy-N-[(3-fluorophenyl)methyl]butan-1-amine
CID 115584501
1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methoxybenzene
CID 66036179
1-(2-ethoxyethoxymethyl)-3-fluorobenzene
CID 173202169
2-(ethoxymethyl)-N-ethyl-3-(3-fluorophenyl)propan-1-amine
CID 103984333
2-benzyl-5-ethoxypentan-1-amine
CID 65180415
2-[(3-fluorophenyl)methyl]octan-1-amine
CID 62529193

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-5-ethoxypentyl]-3-fluorobenzene?
The IUPAC name of 1-[2-(chloromethyl)-5-ethoxypentyl]-3-fluorobenzene (CID 66049005) is 1-[2-(chloromethyl)-5-ethoxypentyl]-3-fluorobenzene.
What is the SMILES notation for 1-[2-(chloromethyl)-5-ethoxypentyl]-3-fluorobenzene?
The canonical SMILES for 1-[2-(chloromethyl)-5-ethoxypentyl]-3-fluorobenzene is CCOCCCC(CCl)Cc1cccc(F)c1.
What is the InChIKey of 1-[2-(chloromethyl)-5-ethoxypentyl]-3-fluorobenzene?
The InChIKey is UGHQPUICQNJRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFO/c1-2-17-8-4-6-13(11-15)9-12-5-3-7-14(16)10-12/h3,5,7,10,13H,2,4,6,8-9,11H2,1H3.
What are the key properties of 1-[2-(chloromethyl)-5-ethoxypentyl]-3-fluorobenzene?
1-[2-(chloromethyl)-5-ethoxypentyl]-3-fluorobenzene has a molecular weight of 258.76 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-5-ethoxypentyl]-3-fluorobenzene is sourced from PubChem (CID 66049005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).