1-[2-[di(propan-2-yloxy)methoxy]undecyl]-3-fluorobenzene

C24H41FO3 — CID 159016997

IUPAC1-[2-[di(propan-2-yloxy)methoxy]undecyl]-3-fluorobenzene
SMILESCCCCCCCCCC(Cc1cccc(F)c1)OC(OC(C)C)OC(C)C
InChIInChI=1S/C24H41FO3/c1-6-7-8-9-10-11-12-16-23(18-21-14-13-15-22(25)17-21)28-24(26-19(2)3)27-20(4)5/h13-15,17,19-20,23-24H,6-12,16,18H2,1-5H3
InChIKeyJTFHHYCRYNKFBK-UHFFFAOYSA-N
MW396.59 g/mol
LogP7.03
Rot. Bonds16

About 1-[2-[di(propan-2-yloxy)methoxy]undecyl]-3-fluorobenzene

1-[2-[di(propan-2-yloxy)methoxy]undecyl]-3-fluorobenzene (PubChem CID 159016997) has the molecular formula C24H41FO3 and a molecular weight of 396.59 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yloxy)methoxy]undecyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-[2-[di(propan-2-yloxy)methoxy]undecyl]-3-fluorobenzene
PubChem CID159016997
Molecular FormulaC24H41FO3
Molecular Weight396.59 g/mol
Exact Mass396.30
IUPAC Name1-[2-[di(propan-2-yloxy)methoxy]undecyl]-3-fluorobenzene
SMILESCCCCCCCCCC(Cc1cccc(F)c1)OC(OC(C)C)OC(C)C
InChIInChI=1S/C24H41FO3/c1-6-7-8-9-10-11-12-16-23(18-21-14-13-15-22(25)17-21)28-24(26-19(2)3)27-20(4)5/h13-15,17,19-20,23-24H,6-12,16,18H2,1-5H3
InChIKeyJTFHHYCRYNKFBK-UHFFFAOYSA-N
XLogP7.03
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.59
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[5-[di(propan-2-yloxy)methoxy]tetradecyl]-3-fluorobenzene
CID 151769004
1-(3-fluorophenyl)nonan-2-amine
CID 63417129
1-[3-[di(propan-2-yloxy)methoxy]dodecyl]-2,4-difluorobenzene
CID 151687502
1-[2-(diethoxymethoxy)undecyl]-3,5-difluorobenzene
CID 151723088
2-[(3-fluorophenyl)methyl]octan-1-amine
CID 62529193
1-[2-(chloromethyl)dodecyl]-3-fluorobenzene
CID 66050539
1-(3-fluorophenyl)-N-methylundecan-2-amine
CID 63417215
1-(3-fluorophenyl)nonan-2-ylhydrazine
CID 105204716
1-(2-chlorohexyl)-3-fluorobenzene
CID 63542141
N-ethyl-1-(3-fluorophenyl)-3-methylheptan-2-amine
CID 114246287
3-ethyl-1-(3-fluorophenyl)heptan-2-ol
CID 63017524
1-[3-[dimethoxy(propan-2-yloxy)methyl]undecyl]-3-fluorobenzene
CID 152707471

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yloxy)methoxy]undecyl]-3-fluorobenzene?
The IUPAC name of 1-[2-[di(propan-2-yloxy)methoxy]undecyl]-3-fluorobenzene (CID 159016997) is 1-[2-[di(propan-2-yloxy)methoxy]undecyl]-3-fluorobenzene.
What is the SMILES notation for 1-[2-[di(propan-2-yloxy)methoxy]undecyl]-3-fluorobenzene?
The canonical SMILES for 1-[2-[di(propan-2-yloxy)methoxy]undecyl]-3-fluorobenzene is CCCCCCCCCC(Cc1cccc(F)c1)OC(OC(C)C)OC(C)C.
What is the InChIKey of 1-[2-[di(propan-2-yloxy)methoxy]undecyl]-3-fluorobenzene?
The InChIKey is JTFHHYCRYNKFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41FO3/c1-6-7-8-9-10-11-12-16-23(18-21-14-13-15-22(25)17-21)28-24(26-19(2)3)27-20(4)5/h13-15,17,19-20,23-24H,6-12,16,18H2,1-5H3.
What are the key properties of 1-[2-[di(propan-2-yloxy)methoxy]undecyl]-3-fluorobenzene?
1-[2-[di(propan-2-yloxy)methoxy]undecyl]-3-fluorobenzene has a molecular weight of 396.59 g/mol, XLogP of 7.03, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yloxy)methoxy]undecyl]-3-fluorobenzene is sourced from PubChem (CID 159016997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).