1-fluoro-4-[3-(trimethoxymethyl)undecyl]benzene

C21H35FO3 — CID 150959442

IUPAC1-fluoro-4-[3-(trimethoxymethyl)undecyl]benzene
SMILESCCCCCCCCC(CCc1ccc(F)cc1)C(OC)(OC)OC
InChIInChI=1S/C21H35FO3/c1-5-6-7-8-9-10-11-19(21(23-2,24-3)25-4)15-12-18-13-16-20(22)17-14-18/h13-14,16-17,19H,5-12,15H2,1-4H3
InChIKeyLLTZYOPXVVPVOO-UHFFFAOYSA-N
MW354.51 g/mol
LogP5.72
Rot. Bonds14

About 1-fluoro-4-[3-(trimethoxymethyl)undecyl]benzene

1-fluoro-4-[3-(trimethoxymethyl)undecyl]benzene (PubChem CID 150959442) has the molecular formula C21H35FO3 and a molecular weight of 354.51 g/mol. Its IUPAC name is 1-fluoro-4-[3-(trimethoxymethyl)undecyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[3-(trimethoxymethyl)undecyl]benzene
PubChem CID150959442
Molecular FormulaC21H35FO3
Molecular Weight354.51 g/mol
Exact Mass354.26
IUPAC Name1-fluoro-4-[3-(trimethoxymethyl)undecyl]benzene
SMILESCCCCCCCCC(CCc1ccc(F)cc1)C(OC)(OC)OC
InChIInChI=1S/C21H35FO3/c1-5-6-7-8-9-10-11-19(21(23-2,24-3)25-4)15-12-18-13-16-20(22)17-14-18/h13-14,16-17,19H,5-12,15H2,1-4H3
InChIKeyLLTZYOPXVVPVOO-UHFFFAOYSA-N
XLogP5.72
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.51
LogP ≤ 55.72
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-[4-[dimethoxy(propan-2-yloxy)methyl]dodecyl]-4-fluorobenzene
CID 150117713
3-(trimethoxymethyl)decylbenzene
CID 151123781
1-[6-(1,1-dimethoxyethyl)tetradecyl]-4-fluorobenzene
CID 150917008
6-(trimethoxymethyl)tridecane
CID 151806345
1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene
CID 151729721
1-[3-[dimethoxy(propan-2-yloxy)methyl]undecyl]-3-fluorobenzene
CID 152707471
1-(trifluoromethyl)-4-[3-[tri(propan-2-yloxy)methyl]undecyl]benzene
CID 150856702
1-(1-iodoethyl)-3-[3-(trimethoxymethyl)undecyl]benzene
CID 151007142
4-(trimethoxymethyl)dodecane;hydrochloride
CID 172790816
1-fluoro-3-[3-(2-methoxypropan-2-yl)undecyl]benzene
CID 150178720
1-fluoro-3-[3-(tripropoxymethyl)undecyl]benzene
CID 172707034
1,1,1-trifluoro-5-(trimethoxymethyl)tridecane
CID 150730779

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[3-(trimethoxymethyl)undecyl]benzene?
The IUPAC name of 1-fluoro-4-[3-(trimethoxymethyl)undecyl]benzene (CID 150959442) is 1-fluoro-4-[3-(trimethoxymethyl)undecyl]benzene.
What is the SMILES notation for 1-fluoro-4-[3-(trimethoxymethyl)undecyl]benzene?
The canonical SMILES for 1-fluoro-4-[3-(trimethoxymethyl)undecyl]benzene is CCCCCCCCC(CCc1ccc(F)cc1)C(OC)(OC)OC.
What is the InChIKey of 1-fluoro-4-[3-(trimethoxymethyl)undecyl]benzene?
The InChIKey is LLTZYOPXVVPVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FO3/c1-5-6-7-8-9-10-11-19(21(23-2,24-3)25-4)15-12-18-13-16-20(22)17-14-18/h13-14,16-17,19H,5-12,15H2,1-4H3.
What are the key properties of 1-fluoro-4-[3-(trimethoxymethyl)undecyl]benzene?
1-fluoro-4-[3-(trimethoxymethyl)undecyl]benzene has a molecular weight of 354.51 g/mol, XLogP of 5.72, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[3-(trimethoxymethyl)undecyl]benzene is sourced from PubChem (CID 150959442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).