1-(chloromethyl)-3-fluoro-2-octoxybenzene

C15H22ClFO — CID 112613575

IUPAC1-(chloromethyl)-3-fluoro-2-octoxybenzene
SMILESCCCCCCCCOc1c(F)cccc1CCl
InChIInChI=1S/C15H22ClFO/c1-2-3-4-5-6-7-11-18-15-13(12-16)9-8-10-14(15)17/h8-10H,2-7,11-12H2,1H3
InChIKeyKXKFWXXNLVZOMJ-UHFFFAOYSA-N
MW272.79 g/mol
LogP5.30
Rot. Bonds9

About 1-(chloromethyl)-3-fluoro-2-octoxybenzene

1-(chloromethyl)-3-fluoro-2-octoxybenzene (PubChem CID 112613575) has the molecular formula C15H22ClFO and a molecular weight of 272.79 g/mol. Its IUPAC name is 1-(chloromethyl)-3-fluoro-2-octoxybenzene.

Molecular Properties

Compound Name1-(chloromethyl)-3-fluoro-2-octoxybenzene
PubChem CID112613575
Molecular FormulaC15H22ClFO
Molecular Weight272.79 g/mol
Exact Mass272.13
IUPAC Name1-(chloromethyl)-3-fluoro-2-octoxybenzene
SMILESCCCCCCCCOc1c(F)cccc1CCl
InChIInChI=1S/C15H22ClFO/c1-2-3-4-5-6-7-11-18-15-13(12-16)9-8-10-14(15)17/h8-10H,2-7,11-12H2,1H3
InChIKeyKXKFWXXNLVZOMJ-UHFFFAOYSA-N
XLogP5.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.79
LogP ≤ 55.30
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-(chloromethyl)-3-fluoro-2-nonoxybenzene
CID 112613670
(3-fluoro-2-heptoxyphenyl)methanol
CID 112612964
1-chloro-3-(chloromethyl)-2-nonoxybenzene
CID 112613503
2-(3-fluoro-2-pentoxyphenyl)ethanamine
CID 112615154
1-(chloromethyl)-3-methoxy-2-nonoxybenzene
CID 43471649
1-(chloromethyl)-2-decoxy-3-methoxybenzene
CID 63535867
1-(3-fluoro-2-octoxyphenyl)propan-2-amine
CID 115958573
N-[(3-fluoro-2-heptoxyphenyl)methyl]propan-2-amine
CID 115954986
1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-fluorobenzene
CID 112613586
3-fluoro-2-hexoxyaniline
CID 104831272
2-(6-chlorohexoxy)-1,3-difluorobenzene
CID 81268506
1-(chloromethyl)-3-fluoro-2-[2-(trifluoromethoxy)ethoxy]benzene
CID 112613725

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-fluoro-2-octoxybenzene?
The IUPAC name of 1-(chloromethyl)-3-fluoro-2-octoxybenzene (CID 112613575) is 1-(chloromethyl)-3-fluoro-2-octoxybenzene.
What is the SMILES notation for 1-(chloromethyl)-3-fluoro-2-octoxybenzene?
The canonical SMILES for 1-(chloromethyl)-3-fluoro-2-octoxybenzene is CCCCCCCCOc1c(F)cccc1CCl.
What is the InChIKey of 1-(chloromethyl)-3-fluoro-2-octoxybenzene?
The InChIKey is KXKFWXXNLVZOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFO/c1-2-3-4-5-6-7-11-18-15-13(12-16)9-8-10-14(15)17/h8-10H,2-7,11-12H2,1H3.
What are the key properties of 1-(chloromethyl)-3-fluoro-2-octoxybenzene?
1-(chloromethyl)-3-fluoro-2-octoxybenzene has a molecular weight of 272.79 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-fluoro-2-octoxybenzene is sourced from PubChem (CID 112613575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).