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

C20H31F3O3 — CID 152686062

IUPAC1,2,3-trifluoro-5-[2-(trimethoxymethyl)decyl]benzene
SMILESCCCCCCCCC(Cc1cc(F)c(F)c(F)c1)C(OC)(OC)OC
InChIInChI=1S/C20H31F3O3/c1-5-6-7-8-9-10-11-16(20(24-2,25-3)26-4)12-15-13-17(21)19(23)18(22)14-15/h13-14,16H,5-12H2,1-4H3
InChIKeyZOOSRHJLXCLSMF-UHFFFAOYSA-N
MW376.46 g/mol
LogP5.61
Rot. Bonds13

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

1,2,3-trifluoro-5-[2-(trimethoxymethyl)decyl]benzene (PubChem CID 152686062) has the molecular formula C20H31F3O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[2-(trimethoxymethyl)decyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[2-(trimethoxymethyl)decyl]benzene
PubChem CID152686062
Molecular FormulaC20H31F3O3
Molecular Weight376.46 g/mol
Exact Mass376.22
IUPAC Name1,2,3-trifluoro-5-[2-(trimethoxymethyl)decyl]benzene
SMILESCCCCCCCCC(Cc1cc(F)c(F)c(F)c1)C(OC)(OC)OC
InChIInChI=1S/C20H31F3O3/c1-5-6-7-8-9-10-11-16(20(24-2,25-3)26-4)12-15-13-17(21)19(23)18(22)14-15/h13-14,16H,5-12H2,1-4H3
InChIKeyZOOSRHJLXCLSMF-UHFFFAOYSA-N
XLogP5.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.61
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-[tri(propan-2-yloxy)methyl]decyl]benzene
CID 150622885
1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene
CID 151729721
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
1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene
CID 151762294
6-(trimethoxymethyl)tridecane
CID 151806345
1-fluoro-4-[3-(trimethoxymethyl)undecyl]benzene
CID 150959442
1-[2-(1,1-dimethoxypropyl)decyl]-2,3,4,5-tetrafluorobenzene
CID 172834419
3-(trimethoxymethyl)undecane
CID 150552650
4-[6-(1,1-dimethoxypropyl)tetradecyl]-1,2-difluorobenzene
CID 150001543
4-(trimethoxymethyl)dodecane;hydrochloride
CID 172790816
1,3-bis(trifluoromethyl)-5-[2-(tripropoxymethyl)decyl]benzene
CID 152607053

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[2-(trimethoxymethyl)decyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[2-(trimethoxymethyl)decyl]benzene (CID 152686062) is 1,2,3-trifluoro-5-[2-(trimethoxymethyl)decyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[2-(trimethoxymethyl)decyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[2-(trimethoxymethyl)decyl]benzene is CCCCCCCCC(Cc1cc(F)c(F)c(F)c1)C(OC)(OC)OC.
What is the InChIKey of 1,2,3-trifluoro-5-[2-(trimethoxymethyl)decyl]benzene?
The InChIKey is ZOOSRHJLXCLSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3O3/c1-5-6-7-8-9-10-11-16(20(24-2,25-3)26-4)12-15-13-17(21)19(23)18(22)14-15/h13-14,16H,5-12H2,1-4H3.
What are the key properties of 1,2,3-trifluoro-5-[2-(trimethoxymethyl)decyl]benzene?
1,2,3-trifluoro-5-[2-(trimethoxymethyl)decyl]benzene has a molecular weight of 376.46 g/mol, XLogP of 5.61, 13 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-[2-(trimethoxymethyl)decyl]benzene is sourced from PubChem (CID 152686062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).