1,3-bis(trifluoromethyl)-5-[2-(tripropoxymethyl)decyl]benzene

C28H44F6O3 — CID 152607053

IUPAC1,3-bis(trifluoromethyl)-5-[2-(tripropoxymethyl)decyl]benzene
SMILESCCCCCCCCC(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C28H44F6O3/c1-5-9-10-11-12-13-14-23(28(35-15-6-2,36-16-7-3)37-17-8-4)18-22-19-24(26(29,30)31)21-25(20-22)27(32,33)34/h19-21,23H,5-18H2,1-4H3
InChIKeyYYSYFMYKIWBDKQ-UHFFFAOYSA-N
MW542.65 g/mol
LogP9.57
Rot. Bonds19

About 1,3-bis(trifluoromethyl)-5-[2-(tripropoxymethyl)decyl]benzene

1,3-bis(trifluoromethyl)-5-[2-(tripropoxymethyl)decyl]benzene (PubChem CID 152607053) has the molecular formula C28H44F6O3 and a molecular weight of 542.65 g/mol. Its IUPAC name is 1,3-bis(trifluoromethyl)-5-[2-(tripropoxymethyl)decyl]benzene.

Molecular Properties

Compound Name1,3-bis(trifluoromethyl)-5-[2-(tripropoxymethyl)decyl]benzene
PubChem CID152607053
Molecular FormulaC28H44F6O3
Molecular Weight542.65 g/mol
Exact Mass542.32
IUPAC Name1,3-bis(trifluoromethyl)-5-[2-(tripropoxymethyl)decyl]benzene
SMILESCCCCCCCCC(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C28H44F6O3/c1-5-9-10-11-12-13-14-23(28(35-15-6-2,36-16-7-3)37-17-8-4)18-22-19-24(26(29,30)31)21-25(20-22)27(32,33)34/h19-21,23H,5-18H2,1-4H3
InChIKeyYYSYFMYKIWBDKQ-UHFFFAOYSA-N
XLogP9.57
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 59.57
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-[6-(2-ethoxypropan-2-yl)tetradecyl]-3,5-bis(trifluoromethyl)benzene
CID 151548210
1,1-diethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]decan-1-ol
CID 150655129
2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]decane-1,1,1-triol
CID 151231987
1-[2-(1,1-dimethoxyethyl)decyl]-3-(trifluoromethyl)benzene
CID 151612561
2-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]-1,1-di(propan-2-yloxy)decan-1-ol
CID 151450760
1-fluoro-3-[3-(tripropoxymethyl)undecyl]benzene
CID 172707034
1-iodo-4-(tripropoxymethyl)dodecane
CID 151194630
1,2,3-trifluoro-5-[2-[tri(propan-2-yloxy)methyl]decyl]benzene
CID 150622885
1,2,3-trifluoro-5-[2-(trimethoxymethyl)decyl]benzene
CID 152686062
1,2,4-trifluoro-5-[4-(tripropoxymethyl)dodecyl]benzene
CID 172700843
1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene
CID 172758790
1-iodo-5-(tripropoxymethyl)tridecane
CID 150356922

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(trifluoromethyl)-5-[2-(tripropoxymethyl)decyl]benzene?
The IUPAC name of 1,3-bis(trifluoromethyl)-5-[2-(tripropoxymethyl)decyl]benzene (CID 152607053) is 1,3-bis(trifluoromethyl)-5-[2-(tripropoxymethyl)decyl]benzene.
What is the SMILES notation for 1,3-bis(trifluoromethyl)-5-[2-(tripropoxymethyl)decyl]benzene?
The canonical SMILES for 1,3-bis(trifluoromethyl)-5-[2-(tripropoxymethyl)decyl]benzene is CCCCCCCCC(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(OCCC)(OCCC)OCCC.
What is the InChIKey of 1,3-bis(trifluoromethyl)-5-[2-(tripropoxymethyl)decyl]benzene?
The InChIKey is YYSYFMYKIWBDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44F6O3/c1-5-9-10-11-12-13-14-23(28(35-15-6-2,36-16-7-3)37-17-8-4)18-22-19-24(26(29,30)31)21-25(20-22)27(32,33)34/h19-21,23H,5-18H2,1-4H3.
What are the key properties of 1,3-bis(trifluoromethyl)-5-[2-(tripropoxymethyl)decyl]benzene?
1,3-bis(trifluoromethyl)-5-[2-(tripropoxymethyl)decyl]benzene has a molecular weight of 542.65 g/mol, XLogP of 9.57, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(trifluoromethyl)-5-[2-(tripropoxymethyl)decyl]benzene is sourced from PubChem (CID 152607053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).