1-chloro-3-fluoro-2-(pentoxymethyl)benzene

C12H16ClFO — CID 91718289

IUPAC1-chloro-3-fluoro-2-(pentoxymethyl)benzene
SMILESCCCCCOCc1c(F)cccc1Cl
InChIInChI=1S/C12H16ClFO/c1-2-3-4-8-15-9-10-11(13)6-5-7-12(10)14/h5-7H,2-4,8-9H2,1H3
InChIKeyOAYYYMZUPDSBKA-UHFFFAOYSA-N
MW230.71 g/mol
LogP4.19
Rot. Bonds6

About 1-chloro-3-fluoro-2-(pentoxymethyl)benzene

1-chloro-3-fluoro-2-(pentoxymethyl)benzene (PubChem CID 91718289) has the molecular formula C12H16ClFO and a molecular weight of 230.71 g/mol. Its IUPAC name is 1-chloro-3-fluoro-2-(pentoxymethyl)benzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-2-(pentoxymethyl)benzene
PubChem CID91718289
Molecular FormulaC12H16ClFO
Molecular Weight230.71 g/mol
Exact Mass230.09
IUPAC Name1-chloro-3-fluoro-2-(pentoxymethyl)benzene
SMILESCCCCCOCc1c(F)cccc1Cl
InChIInChI=1S/C12H16ClFO/c1-2-3-4-8-15-9-10-11(13)6-5-7-12(10)14/h5-7H,2-4,8-9H2,1H3
InChIKeyOAYYYMZUPDSBKA-UHFFFAOYSA-N
XLogP4.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.71
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-2-(pentoxymethyl)benzene?
The IUPAC name of 1-chloro-3-fluoro-2-(pentoxymethyl)benzene (CID 91718289) is 1-chloro-3-fluoro-2-(pentoxymethyl)benzene.
What is the SMILES notation for 1-chloro-3-fluoro-2-(pentoxymethyl)benzene?
The canonical SMILES for 1-chloro-3-fluoro-2-(pentoxymethyl)benzene is CCCCCOCc1c(F)cccc1Cl.
What is the InChIKey of 1-chloro-3-fluoro-2-(pentoxymethyl)benzene?
The InChIKey is OAYYYMZUPDSBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFO/c1-2-3-4-8-15-9-10-11(13)6-5-7-12(10)14/h5-7H,2-4,8-9H2,1H3.
What are the key properties of 1-chloro-3-fluoro-2-(pentoxymethyl)benzene?
1-chloro-3-fluoro-2-(pentoxymethyl)benzene has a molecular weight of 230.71 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-2-(pentoxymethyl)benzene is sourced from PubChem (CID 91718289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).