1-[5-[di(propan-2-yloxy)methoxy]tetradecyl]-3-fluorobenzene

C27H47FO3 — CID 151769004

IUPAC1-[5-[di(propan-2-yloxy)methoxy]tetradecyl]-3-fluorobenzene
SMILESCCCCCCCCCC(CCCCc1cccc(F)c1)OC(OC(C)C)OC(C)C
InChIInChI=1S/C27H47FO3/c1-6-7-8-9-10-11-12-19-26(31-27(29-22(2)3)30-23(4)5)20-14-13-16-24-17-15-18-25(28)21-24/h15,17-18,21-23,26-27H,6-14,16,19-20H2,1-5H3
InChIKeyRSERPELKTWSDPC-UHFFFAOYSA-N
MW438.67 g/mol
LogP8.20
Rot. Bonds19

About 1-[5-[di(propan-2-yloxy)methoxy]tetradecyl]-3-fluorobenzene

1-[5-[di(propan-2-yloxy)methoxy]tetradecyl]-3-fluorobenzene (PubChem CID 151769004) has the molecular formula C27H47FO3 and a molecular weight of 438.67 g/mol. Its IUPAC name is 1-[5-[di(propan-2-yloxy)methoxy]tetradecyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-[5-[di(propan-2-yloxy)methoxy]tetradecyl]-3-fluorobenzene
PubChem CID151769004
Molecular FormulaC27H47FO3
Molecular Weight438.67 g/mol
Exact Mass438.35
IUPAC Name1-[5-[di(propan-2-yloxy)methoxy]tetradecyl]-3-fluorobenzene
SMILESCCCCCCCCCC(CCCCc1cccc(F)c1)OC(OC(C)C)OC(C)C
InChIInChI=1S/C27H47FO3/c1-6-7-8-9-10-11-12-19-26(31-27(29-22(2)3)30-23(4)5)20-14-13-16-24-17-15-18-25(28)21-24/h15,17-18,21-23,26-27H,6-14,16,19-20H2,1-5H3
InChIKeyRSERPELKTWSDPC-UHFFFAOYSA-N
XLogP8.20
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.67
LogP ≤ 58.20
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-[2-[di(propan-2-yloxy)methoxy]undecyl]-3-fluorobenzene
CID 159016997
1-[3-[di(propan-2-yloxy)methoxy]dodecyl]-2,4-difluorobenzene
CID 151687502
1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene
CID 172751050
1-[6-(diethoxymethoxy)pentadecyl]-3,5-difluorobenzene
CID 150484327
1-[3-[dimethoxy(propan-2-yloxy)methyl]undecyl]-3-fluorobenzene
CID 152707471
1-fluoro-3-[3-(tripropoxymethyl)undecyl]benzene
CID 172707034
1-fluoro-3-[3-(2-methoxypropan-2-yl)undecyl]benzene
CID 150178720
acetylene;1-butyl-3-fluorobenzene
CID 142913636
but-1-yne;1-fluoro-3-pentylbenzene
CID 174779976
1,3-dipentylbenzene;fluorobenzene
CID 174957175
1-(3-fluorophenyl)nonan-2-amine
CID 63417129
CID 90172853
CID 90172853

Frequently Asked Questions

What is the IUPAC name of 1-[5-[di(propan-2-yloxy)methoxy]tetradecyl]-3-fluorobenzene?
The IUPAC name of 1-[5-[di(propan-2-yloxy)methoxy]tetradecyl]-3-fluorobenzene (CID 151769004) is 1-[5-[di(propan-2-yloxy)methoxy]tetradecyl]-3-fluorobenzene.
What is the SMILES notation for 1-[5-[di(propan-2-yloxy)methoxy]tetradecyl]-3-fluorobenzene?
The canonical SMILES for 1-[5-[di(propan-2-yloxy)methoxy]tetradecyl]-3-fluorobenzene is CCCCCCCCCC(CCCCc1cccc(F)c1)OC(OC(C)C)OC(C)C.
What is the InChIKey of 1-[5-[di(propan-2-yloxy)methoxy]tetradecyl]-3-fluorobenzene?
The InChIKey is RSERPELKTWSDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47FO3/c1-6-7-8-9-10-11-12-19-26(31-27(29-22(2)3)30-23(4)5)20-14-13-16-24-17-15-18-25(28)21-24/h15,17-18,21-23,26-27H,6-14,16,19-20H2,1-5H3.
What are the key properties of 1-[5-[di(propan-2-yloxy)methoxy]tetradecyl]-3-fluorobenzene?
1-[5-[di(propan-2-yloxy)methoxy]tetradecyl]-3-fluorobenzene has a molecular weight of 438.67 g/mol, XLogP of 8.20, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[di(propan-2-yloxy)methoxy]tetradecyl]-3-fluorobenzene is sourced from PubChem (CID 151769004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).