1,2,3,4-tetrafluoro-5-(1,1,1-tripropoxydecan-2-yl)benzene

C25H40F4O3 — CID 151165053

IUPAC1,2,3,4-tetrafluoro-5-(1,1,1-tripropoxydecan-2-yl)benzene
SMILESCCCCCCCCC(c1cc(F)c(F)c(F)c1F)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C25H40F4O3/c1-5-9-10-11-12-13-14-20(19-18-21(26)23(28)24(29)22(19)27)25(30-15-6-2,31-16-7-3)32-17-8-4/h18,20H,5-17H2,1-4H3
InChIKeyNBBMZFFHJSTGDM-UHFFFAOYSA-N
MW464.58 g/mol
LogP8.01
Rot. Bonds18

About 1,2,3,4-tetrafluoro-5-(1,1,1-tripropoxydecan-2-yl)benzene

1,2,3,4-tetrafluoro-5-(1,1,1-tripropoxydecan-2-yl)benzene (PubChem CID 151165053) has the molecular formula C25H40F4O3 and a molecular weight of 464.58 g/mol. Its IUPAC name is 1,2,3,4-tetrafluoro-5-(1,1,1-tripropoxydecan-2-yl)benzene.

Molecular Properties

Compound Name1,2,3,4-tetrafluoro-5-(1,1,1-tripropoxydecan-2-yl)benzene
PubChem CID151165053
Molecular FormulaC25H40F4O3
Molecular Weight464.58 g/mol
Exact Mass464.29
IUPAC Name1,2,3,4-tetrafluoro-5-(1,1,1-tripropoxydecan-2-yl)benzene
SMILESCCCCCCCCC(c1cc(F)c(F)c(F)c1F)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C25H40F4O3/c1-5-9-10-11-12-13-14-20(19-18-21(26)23(28)24(29)22(19)27)25(30-15-6-2,31-16-7-3)32-17-8-4/h18,20H,5-17H2,1-4H3
InChIKeyNBBMZFFHJSTGDM-UHFFFAOYSA-N
XLogP8.01
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.58
LogP ≤ 58.01
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_1', '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-(1,1-dimethoxy-1-propan-2-yloxydecan-2-yl)-2,4,5-trifluorobenzene
CID 150331414
1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene
CID 172758790
1-(trifluoromethyl)-3-[4-(1,1,1-tripropoxydecan-2-yl)phenyl]benzene
CID 150605079
1,2,4-trifluoro-5-[4-(tripropoxymethyl)dodecyl]benzene
CID 172700843
1,2,3,4,5-pentafluoro-6-[4-(1,1,1-tripropoxydecan-2-yl)cyclohexyl]benzene
CID 151748375
1,3-bis(trifluoromethyl)-5-[2-(tripropoxymethyl)decyl]benzene
CID 152607053
1-[6-(2-ethoxypropan-2-yl)tetradecyl]-2,3,4,5-tetrafluorobenzene
CID 151419404
1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene
CID 151762294
1-fluoro-3-[3-(tripropoxymethyl)undecyl]benzene
CID 172707034
N-[4-(tripropoxymethyl)dodecyl]aniline
CID 151444668
1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene
CID 151799681
1-butyl-4-(1,1,1-tributoxydecan-2-yl)benzene
CID 150583077

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrafluoro-5-(1,1,1-tripropoxydecan-2-yl)benzene?
The IUPAC name of 1,2,3,4-tetrafluoro-5-(1,1,1-tripropoxydecan-2-yl)benzene (CID 151165053) is 1,2,3,4-tetrafluoro-5-(1,1,1-tripropoxydecan-2-yl)benzene.
What is the SMILES notation for 1,2,3,4-tetrafluoro-5-(1,1,1-tripropoxydecan-2-yl)benzene?
The canonical SMILES for 1,2,3,4-tetrafluoro-5-(1,1,1-tripropoxydecan-2-yl)benzene is CCCCCCCCC(c1cc(F)c(F)c(F)c1F)C(OCCC)(OCCC)OCCC.
What is the InChIKey of 1,2,3,4-tetrafluoro-5-(1,1,1-tripropoxydecan-2-yl)benzene?
The InChIKey is NBBMZFFHJSTGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40F4O3/c1-5-9-10-11-12-13-14-20(19-18-21(26)23(28)24(29)22(19)27)25(30-15-6-2,31-16-7-3)32-17-8-4/h18,20H,5-17H2,1-4H3.
What are the key properties of 1,2,3,4-tetrafluoro-5-(1,1,1-tripropoxydecan-2-yl)benzene?
1,2,3,4-tetrafluoro-5-(1,1,1-tripropoxydecan-2-yl)benzene has a molecular weight of 464.58 g/mol, XLogP of 8.01, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrafluoro-5-(1,1,1-tripropoxydecan-2-yl)benzene is sourced from PubChem (CID 151165053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).