1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene

C24H39F3O3 — CID 151729721

IUPAC1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene
SMILESCCCCCCCCC(CCCCCc1cc(F)c(F)c(F)c1)C(OC)(OC)OC
InChIInChI=1S/C24H39F3O3/c1-5-6-7-8-9-12-15-20(24(28-2,29-3)30-4)16-13-10-11-14-19-17-21(25)23(27)22(26)18-19/h17-18,20H,5-16H2,1-4H3
InChIKeyRKHRYOIBESYJPN-UHFFFAOYSA-N
MW432.57 g/mol
LogP7.17
Rot. Bonds17

About 1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene

1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene (PubChem CID 151729721) has the molecular formula C24H39F3O3 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene
PubChem CID151729721
Molecular FormulaC24H39F3O3
Molecular Weight432.57 g/mol
Exact Mass432.29
IUPAC Name1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene
SMILESCCCCCCCCC(CCCCCc1cc(F)c(F)c(F)c1)C(OC)(OC)OC
InChIInChI=1S/C24H39F3O3/c1-5-6-7-8-9-12-15-20(24(28-2,29-3)30-4)16-13-10-11-14-19-17-21(25)23(27)22(26)18-19/h17-18,20H,5-16H2,1-4H3
InChIKeyRKHRYOIBESYJPN-UHFFFAOYSA-N
XLogP7.17
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trifluoro-5-[2-(trimethoxymethyl)decyl]benzene
CID 152686062
1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene
CID 151762294
5-[4-(1,1-dimethoxypropyl)dodecyl]-1,2,3-trifluorobenzene
CID 150057773
1,2,3-trifluoro-5-[3-(2-methoxypropan-2-yl)undecyl]benzene
CID 151889153
6-(trimethoxymethyl)tridecane
CID 151806345
1,2,3-trifluoro-5-[2-[tri(propan-2-yloxy)methyl]decyl]benzene
CID 150622885
1-fluoro-4-[3-(trimethoxymethyl)undecyl]benzene
CID 150959442
4-[6-(1,1-dimethoxypropyl)tetradecyl]-1,2-difluorobenzene
CID 150001543
1-[4-[dimethoxy(propan-2-yloxy)methyl]dodecyl]-4-fluorobenzene
CID 150117713
1,2,3-trifluoro-5-(8,8,8-triethoxy-7-methyloctyl)benzene
CID 150840660
3-(trimethoxymethyl)decylbenzene
CID 151123781
1-[9-[dimethoxy(propan-2-yloxy)methyl]heptadecyl]-2,3,4,5,6-pentafluorobenzene
CID 151377315

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene (CID 151729721) is 1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene is CCCCCCCCC(CCCCCc1cc(F)c(F)c(F)c1)C(OC)(OC)OC.
What is the InChIKey of 1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene?
The InChIKey is RKHRYOIBESYJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39F3O3/c1-5-6-7-8-9-12-15-20(24(28-2,29-3)30-4)16-13-10-11-14-19-17-21(25)23(27)22(26)18-19/h17-18,20H,5-16H2,1-4H3.
What are the key properties of 1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene?
1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene has a molecular weight of 432.57 g/mol, XLogP of 7.17, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene is sourced from PubChem (CID 151729721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).