1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene

C28H49FO3 — CID 172751050

IUPAC1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene
SMILESCCCCCCCCC(CCCCCCc1cccc(F)c1)C(OCC)(OCC)OCC
InChIInChI=1S/C28H49FO3/c1-5-9-10-11-12-16-21-26(28(30-6-2,31-7-3)32-8-4)22-17-14-13-15-19-25-20-18-23-27(29)24-25/h18,20,23-24,26H,5-17,19,21-22H2,1-4H3
InChIKeyKJKXIKADSPVJIJ-UHFFFAOYSA-N
MW452.70 g/mol
LogP8.45
Rot. Bonds21

About 1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene

1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene (PubChem CID 172751050) has the molecular formula C28H49FO3 and a molecular weight of 452.70 g/mol. Its IUPAC name is 1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene.

Molecular Properties

Compound Name1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene
PubChem CID172751050
Molecular FormulaC28H49FO3
Molecular Weight452.70 g/mol
Exact Mass452.37
IUPAC Name1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene
SMILESCCCCCCCCC(CCCCCCc1cccc(F)c1)C(OCC)(OCC)OCC
InChIInChI=1S/C28H49FO3/c1-5-9-10-11-12-16-21-26(28(30-6-2,31-7-3)32-8-4)22-17-14-13-15-19-25-20-18-23-27(29)24-25/h18,20,23-24,26H,5-17,19,21-22H2,1-4H3
InChIKeyKJKXIKADSPVJIJ-UHFFFAOYSA-N
XLogP8.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.70
LogP ≤ 58.45
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-fluoro-3-[3-(tripropoxymethyl)undecyl]benzene
CID 172707034
1-(1-bromoethyl)-3-[3-(triethoxymethyl)undecyl]benzene
CID 151544789
1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene
CID 151762294
1-[3-[dimethoxy(propan-2-yloxy)methyl]undecyl]-3-fluorobenzene
CID 152707471
1-fluoro-3-[3-(2-methoxypropan-2-yl)undecyl]benzene
CID 150178720
1-[5-[di(propan-2-yloxy)methoxy]tetradecyl]-3-fluorobenzene
CID 151769004
1-[7-(2-ethoxypropan-2-yl)pentadecyl]-3,5-difluorobenzene
CID 150994568
acetylene;1-butyl-3-fluorobenzene
CID 142913636
1-fluoro-3-[(4-hexylphenoxy)methyl]benzene
CID 123640981
but-1-yne;1-fluoro-3-pentylbenzene
CID 174779976
N-benzyl-5-(triethoxymethyl)tridecan-1-amine
CID 151287548
1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene
CID 151799681

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene?
The IUPAC name of 1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene (CID 172751050) is 1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene.
What is the SMILES notation for 1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene?
The canonical SMILES for 1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene is CCCCCCCCC(CCCCCCc1cccc(F)c1)C(OCC)(OCC)OCC.
What is the InChIKey of 1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene?
The InChIKey is KJKXIKADSPVJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49FO3/c1-5-9-10-11-12-16-21-26(28(30-6-2,31-7-3)32-8-4)22-17-14-13-15-19-25-20-18-23-27(29)24-25/h18,20,23-24,26H,5-17,19,21-22H2,1-4H3.
What are the key properties of 1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene?
1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene has a molecular weight of 452.70 g/mol, XLogP of 8.45, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene is sourced from PubChem (CID 172751050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).