1-[2-(chloromethyl)octyl]-4-fluorobenzene

C15H22ClF — CID 66034373

IUPAC1-[2-(chloromethyl)octyl]-4-fluorobenzene
SMILESCCCCCCC(CCl)Cc1ccc(F)cc1
InChIInChI=1S/C15H22ClF/c1-2-3-4-5-6-14(12-16)11-13-7-9-15(17)10-8-13/h7-10,14H,2-6,11-12H2,1H3
InChIKeyJFZFBHCYYZIPGJ-UHFFFAOYSA-N
MW256.79 g/mol
LogP5.19
Rot. Bonds8

About 1-[2-(chloromethyl)octyl]-4-fluorobenzene

1-[2-(chloromethyl)octyl]-4-fluorobenzene (PubChem CID 66034373) has the molecular formula C15H22ClF and a molecular weight of 256.79 g/mol. Its IUPAC name is 1-[2-(chloromethyl)octyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)octyl]-4-fluorobenzene
PubChem CID66034373
Molecular FormulaC15H22ClF
Molecular Weight256.79 g/mol
Exact Mass256.14
IUPAC Name1-[2-(chloromethyl)octyl]-4-fluorobenzene
SMILESCCCCCCC(CCl)Cc1ccc(F)cc1
InChIInChI=1S/C15H22ClF/c1-2-3-4-5-6-14(12-16)11-13-7-9-15(17)10-8-13/h7-10,14H,2-6,11-12H2,1H3
InChIKeyJFZFBHCYYZIPGJ-UHFFFAOYSA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.79
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-chloro-4-[2-(chloromethyl)octyl]benzene
CID 66034614
1-[2-(chloromethyl)heptyl]-4-methylbenzene
CID 66033261
1-[2-(chloromethyl)dodecyl]-3-fluorobenzene
CID 66050539
2-[(4-fluorophenyl)methyl]-N-methyldecan-1-amine
CID 63522242
1-(2-chlorodecyl)-4-fluorobenzene
CID 65428544
1-[2-(chloromethyl)hexyl]-4-methylbenzene
CID 66033472
1-(4-fluorophenyl)undecan-2-amine
CID 63412478
1-(4-fluorophenyl)octan-2-amine
CID 62600868
4-(2-hexyldecyl)aniline
CID 68751283
2-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)heptan-1-amine
CID 63520998
4-(2-butyltetradecyl)phenol
CID 70630098
1-(2-decyltetradecyl)-4-[2-[4-(2-decyltetradecyl)phenyl]ethynyl]benzene
CID 71404252

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)octyl]-4-fluorobenzene?
The IUPAC name of 1-[2-(chloromethyl)octyl]-4-fluorobenzene (CID 66034373) is 1-[2-(chloromethyl)octyl]-4-fluorobenzene.
What is the SMILES notation for 1-[2-(chloromethyl)octyl]-4-fluorobenzene?
The canonical SMILES for 1-[2-(chloromethyl)octyl]-4-fluorobenzene is CCCCCCC(CCl)Cc1ccc(F)cc1.
What is the InChIKey of 1-[2-(chloromethyl)octyl]-4-fluorobenzene?
The InChIKey is JFZFBHCYYZIPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClF/c1-2-3-4-5-6-14(12-16)11-13-7-9-15(17)10-8-13/h7-10,14H,2-6,11-12H2,1H3.
What are the key properties of 1-[2-(chloromethyl)octyl]-4-fluorobenzene?
1-[2-(chloromethyl)octyl]-4-fluorobenzene has a molecular weight of 256.79 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)octyl]-4-fluorobenzene is sourced from PubChem (CID 66034373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).