1-fluoro-4-(pentoxymethyl)benzene

C12H17FO — CID 23560324

IUPAC1-fluoro-4-(pentoxymethyl)benzene
SMILESCCCCCOCc1ccc(F)cc1
InChIInChI=1S/C12H17FO/c1-2-3-4-9-14-10-11-5-7-12(13)8-6-11/h5-8H,2-4,9-10H2,1H3
InChIKeyJTMYJAFPXGDISQ-UHFFFAOYSA-N
MW196.27 g/mol
LogP3.53
Rot. Bonds6

About 1-fluoro-4-(pentoxymethyl)benzene

1-fluoro-4-(pentoxymethyl)benzene (PubChem CID 23560324) has the molecular formula C12H17FO and a molecular weight of 196.27 g/mol. Its IUPAC name is 1-fluoro-4-(pentoxymethyl)benzene.

Molecular Properties

Compound Name1-fluoro-4-(pentoxymethyl)benzene
PubChem CID23560324
Molecular FormulaC12H17FO
Molecular Weight196.27 g/mol
Exact Mass196.13
IUPAC Name1-fluoro-4-(pentoxymethyl)benzene
SMILESCCCCCOCc1ccc(F)cc1
InChIInChI=1S/C12H17FO/c1-2-3-4-9-14-10-11-5-7-12(13)8-6-11/h5-8H,2-4,9-10H2,1H3
InChIKeyJTMYJAFPXGDISQ-UHFFFAOYSA-N
XLogP3.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-fluoro-4-(pentoxymethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(pentoxymethyl)benzene?
The IUPAC name of 1-fluoro-4-(pentoxymethyl)benzene (CID 23560324) is 1-fluoro-4-(pentoxymethyl)benzene.
What is the SMILES notation for 1-fluoro-4-(pentoxymethyl)benzene?
The canonical SMILES for 1-fluoro-4-(pentoxymethyl)benzene is CCCCCOCc1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-(pentoxymethyl)benzene?
The InChIKey is JTMYJAFPXGDISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO/c1-2-3-4-9-14-10-11-5-7-12(13)8-6-11/h5-8H,2-4,9-10H2,1H3.
What are the key properties of 1-fluoro-4-(pentoxymethyl)benzene?
1-fluoro-4-(pentoxymethyl)benzene has a molecular weight of 196.27 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(pentoxymethyl)benzene is sourced from PubChem (CID 23560324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).