1-fluoro-2-[12-(3-propan-2-yloxypropoxy)dodecyl]benzene

C24H41FO2 — CID 170688781

IUPAC1-fluoro-2-[12-(3-propan-2-yloxypropoxy)dodecyl]benzene
SMILESCC(C)OCCCOCCCCCCCCCCCCc1ccccc1F
InChIInChI=1S/C24H41FO2/c1-22(2)27-21-15-20-26-19-14-10-8-6-4-3-5-7-9-11-16-23-17-12-13-18-24(23)25/h12-13,17-18,22H,3-11,14-16,19-21H2,1-2H3
InChIKeyHPVZXYUKGIXREF-UHFFFAOYSA-N
MW380.59 g/mol
LogP7.10
Rot. Bonds18

About 1-fluoro-2-[12-(3-propan-2-yloxypropoxy)dodecyl]benzene

1-fluoro-2-[12-(3-propan-2-yloxypropoxy)dodecyl]benzene (PubChem CID 170688781) has the molecular formula C24H41FO2 and a molecular weight of 380.59 g/mol. Its IUPAC name is 1-fluoro-2-[12-(3-propan-2-yloxypropoxy)dodecyl]benzene.

Molecular Properties

Compound Name1-fluoro-2-[12-(3-propan-2-yloxypropoxy)dodecyl]benzene
PubChem CID170688781
Molecular FormulaC24H41FO2
Molecular Weight380.59 g/mol
Exact Mass380.31
IUPAC Name1-fluoro-2-[12-(3-propan-2-yloxypropoxy)dodecyl]benzene
SMILESCC(C)OCCCOCCCCCCCCCCCCc1ccccc1F
InChIInChI=1S/C24H41FO2/c1-22(2)27-21-15-20-26-19-14-10-8-6-4-3-5-7-9-11-16-23-17-12-13-18-24(23)25/h12-13,17-18,22H,3-11,14-16,19-21H2,1-2H3
InChIKeyHPVZXYUKGIXREF-UHFFFAOYSA-N
XLogP7.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.59
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-fluoro-2-[12-(3-propan-2-yloxypropoxy)dodecyl]benzene?
The IUPAC name of 1-fluoro-2-[12-(3-propan-2-yloxypropoxy)dodecyl]benzene (CID 170688781) is 1-fluoro-2-[12-(3-propan-2-yloxypropoxy)dodecyl]benzene.
What is the SMILES notation for 1-fluoro-2-[12-(3-propan-2-yloxypropoxy)dodecyl]benzene?
The canonical SMILES for 1-fluoro-2-[12-(3-propan-2-yloxypropoxy)dodecyl]benzene is CC(C)OCCCOCCCCCCCCCCCCc1ccccc1F.
What is the InChIKey of 1-fluoro-2-[12-(3-propan-2-yloxypropoxy)dodecyl]benzene?
The InChIKey is HPVZXYUKGIXREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41FO2/c1-22(2)27-21-15-20-26-19-14-10-8-6-4-3-5-7-9-11-16-23-17-12-13-18-24(23)25/h12-13,17-18,22H,3-11,14-16,19-21H2,1-2H3.
What are the key properties of 1-fluoro-2-[12-(3-propan-2-yloxypropoxy)dodecyl]benzene?
1-fluoro-2-[12-(3-propan-2-yloxypropoxy)dodecyl]benzene has a molecular weight of 380.59 g/mol, XLogP of 7.10, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-[12-(3-propan-2-yloxypropoxy)dodecyl]benzene is sourced from PubChem (CID 170688781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).