1-[6-(2-ethoxypropan-2-yl)tetradecyl]-2,3,4,5-tetrafluorobenzene

C25H40F4O — CID 151419404

IUPAC1-[6-(2-ethoxypropan-2-yl)tetradecyl]-2,3,4,5-tetrafluorobenzene
SMILESCCCCCCCCC(CCCCCc1cc(F)c(F)c(F)c1F)C(C)(C)OCC
InChIInChI=1S/C25H40F4O/c1-5-7-8-9-10-13-16-20(25(3,4)30-6-2)17-14-11-12-15-19-18-21(26)23(28)24(29)22(19)27/h18,20H,5-17H2,1-4H3
InChIKeyPAFNKDXWRDVKNZ-UHFFFAOYSA-N
MW432.59 g/mol
LogP8.53
Rot. Bonds16

About 1-[6-(2-ethoxypropan-2-yl)tetradecyl]-2,3,4,5-tetrafluorobenzene

1-[6-(2-ethoxypropan-2-yl)tetradecyl]-2,3,4,5-tetrafluorobenzene (PubChem CID 151419404) has the molecular formula C25H40F4O and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-[6-(2-ethoxypropan-2-yl)tetradecyl]-2,3,4,5-tetrafluorobenzene.

Molecular Properties

Compound Name1-[6-(2-ethoxypropan-2-yl)tetradecyl]-2,3,4,5-tetrafluorobenzene
PubChem CID151419404
Molecular FormulaC25H40F4O
Molecular Weight432.59 g/mol
Exact Mass432.30
IUPAC Name1-[6-(2-ethoxypropan-2-yl)tetradecyl]-2,3,4,5-tetrafluorobenzene
SMILESCCCCCCCCC(CCCCCc1cc(F)c(F)c(F)c1F)C(C)(C)OCC
InChIInChI=1S/C25H40F4O/c1-5-7-8-9-10-13-16-20(25(3,4)30-6-2)17-14-11-12-15-19-18-21(26)23(28)24(29)22(19)27/h18,20H,5-17H2,1-4H3
InChIKeyPAFNKDXWRDVKNZ-UHFFFAOYSA-N
XLogP8.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

1-[7-(2-ethoxypropan-2-yl)pentadecyl]-3,5-difluorobenzene
CID 150994568
4-[4-(2-ethoxypropan-2-yl)dodecyl]-1,2-difluorobenzene
CID 150155603
1-[2-(1,1-dimethoxypropyl)decyl]-2,3,4,5-tetrafluorobenzene
CID 172834419
1-[6-(2-ethoxypropan-2-yl)tetradecyl]-3,5-bis(trifluoromethyl)benzene
CID 151548210
1,2,3-trifluoro-5-[6-(triethoxymethyl)tetradecyl]benzene
CID 151762294
1,1-diethoxy-2-[2-(2,4,5-trifluorophenyl)ethyl]decan-1-ol
CID 152537274
1,2,3-trifluoro-5-[3-(2-methoxypropan-2-yl)undecyl]benzene
CID 151889153
1-[6-(1,1-diethoxyethyl)tetradecyl]-2,3,4,5,6-pentafluorobenzene
CID 151908395
1,1-diethoxy-2-[7-(2,3,4,5,6-pentafluorophenyl)heptyl]decan-1-ol
CID 151896804
1,1-diethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol
CID 150317505
1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene
CID 151799681
1,2,4-trifluoro-5-[4-(tripropoxymethyl)dodecyl]benzene
CID 172700843

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-ethoxypropan-2-yl)tetradecyl]-2,3,4,5-tetrafluorobenzene?
The IUPAC name of 1-[6-(2-ethoxypropan-2-yl)tetradecyl]-2,3,4,5-tetrafluorobenzene (CID 151419404) is 1-[6-(2-ethoxypropan-2-yl)tetradecyl]-2,3,4,5-tetrafluorobenzene.
What is the SMILES notation for 1-[6-(2-ethoxypropan-2-yl)tetradecyl]-2,3,4,5-tetrafluorobenzene?
The canonical SMILES for 1-[6-(2-ethoxypropan-2-yl)tetradecyl]-2,3,4,5-tetrafluorobenzene is CCCCCCCCC(CCCCCc1cc(F)c(F)c(F)c1F)C(C)(C)OCC.
What is the InChIKey of 1-[6-(2-ethoxypropan-2-yl)tetradecyl]-2,3,4,5-tetrafluorobenzene?
The InChIKey is PAFNKDXWRDVKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40F4O/c1-5-7-8-9-10-13-16-20(25(3,4)30-6-2)17-14-11-12-15-19-18-21(26)23(28)24(29)22(19)27/h18,20H,5-17H2,1-4H3.
What are the key properties of 1-[6-(2-ethoxypropan-2-yl)tetradecyl]-2,3,4,5-tetrafluorobenzene?
1-[6-(2-ethoxypropan-2-yl)tetradecyl]-2,3,4,5-tetrafluorobenzene has a molecular weight of 432.59 g/mol, XLogP of 8.53, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-ethoxypropan-2-yl)tetradecyl]-2,3,4,5-tetrafluorobenzene is sourced from PubChem (CID 151419404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).