1-[2-(1,1-dimethoxypropyl)decyl]-2,3,4,5-tetrafluorobenzene

C21H32F4O2 — CID 172834419

IUPAC1-[2-(1,1-dimethoxypropyl)decyl]-2,3,4,5-tetrafluorobenzene
SMILESCCCCCCCCC(Cc1cc(F)c(F)c(F)c1F)C(CC)(OC)OC
InChIInChI=1S/C21H32F4O2/c1-5-7-8-9-10-11-12-16(21(6-2,26-3)27-4)13-15-14-17(22)19(24)20(25)18(15)23/h14,16H,5-13H2,1-4H3
InChIKeyVYNYXCXXPVOJQD-UHFFFAOYSA-N
MW392.48 g/mol
LogP6.55
Rot. Bonds13

About 1-[2-(1,1-dimethoxypropyl)decyl]-2,3,4,5-tetrafluorobenzene

1-[2-(1,1-dimethoxypropyl)decyl]-2,3,4,5-tetrafluorobenzene (PubChem CID 172834419) has the molecular formula C21H32F4O2 and a molecular weight of 392.48 g/mol. Its IUPAC name is 1-[2-(1,1-dimethoxypropyl)decyl]-2,3,4,5-tetrafluorobenzene.

Molecular Properties

Compound Name1-[2-(1,1-dimethoxypropyl)decyl]-2,3,4,5-tetrafluorobenzene
PubChem CID172834419
Molecular FormulaC21H32F4O2
Molecular Weight392.48 g/mol
Exact Mass392.23
IUPAC Name1-[2-(1,1-dimethoxypropyl)decyl]-2,3,4,5-tetrafluorobenzene
SMILESCCCCCCCCC(Cc1cc(F)c(F)c(F)c1F)C(CC)(OC)OC
InChIInChI=1S/C21H32F4O2/c1-5-7-8-9-10-11-12-16(21(6-2,26-3)27-4)13-15-14-17(22)19(24)20(25)18(15)23/h14,16H,5-13H2,1-4H3
InChIKeyVYNYXCXXPVOJQD-UHFFFAOYSA-N
XLogP6.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

5-[4-(1,1-dimethoxypropyl)dodecyl]-1,2,3-trifluorobenzene
CID 150057773
1-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene
CID 151173394
1-[6-(2-ethoxypropan-2-yl)tetradecyl]-2,3,4,5-tetrafluorobenzene
CID 151419404
2-[4-(1,1-dimethoxypropyl)dodecyl]-1,3,5-trifluorobenzene
CID 150129703
4-[6-(1,1-dimethoxypropyl)tetradecyl]-1,2-difluorobenzene
CID 150001543
1,2,3-trifluoro-5-[2-(trimethoxymethyl)decyl]benzene
CID 152686062
1,2,3-trifluoro-5-[6-(trimethoxymethyl)tetradecyl]benzene
CID 151729721
1,2,3-trifluoro-5-[3-(2-methoxypropan-2-yl)undecyl]benzene
CID 151889153
1,2,3-trifluoro-5-[2-[tri(propan-2-yloxy)methyl]decyl]benzene
CID 150622885
1,3,5-trifluoro-2-[2-(2-methoxypropan-2-yl)decyl]benzene
CID 151293119
1-[4-(1,1-dimethoxypropyl)dodecyl]-4-(trifluoromethyl)benzene
CID 152548606
1,2,3,4,5-pentafluoro-6-[2-(2-methoxypropan-2-yl)decoxy]benzene
CID 150070141

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dimethoxypropyl)decyl]-2,3,4,5-tetrafluorobenzene?
The IUPAC name of 1-[2-(1,1-dimethoxypropyl)decyl]-2,3,4,5-tetrafluorobenzene (CID 172834419) is 1-[2-(1,1-dimethoxypropyl)decyl]-2,3,4,5-tetrafluorobenzene.
What is the SMILES notation for 1-[2-(1,1-dimethoxypropyl)decyl]-2,3,4,5-tetrafluorobenzene?
The canonical SMILES for 1-[2-(1,1-dimethoxypropyl)decyl]-2,3,4,5-tetrafluorobenzene is CCCCCCCCC(Cc1cc(F)c(F)c(F)c1F)C(CC)(OC)OC.
What is the InChIKey of 1-[2-(1,1-dimethoxypropyl)decyl]-2,3,4,5-tetrafluorobenzene?
The InChIKey is VYNYXCXXPVOJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F4O2/c1-5-7-8-9-10-11-12-16(21(6-2,26-3)27-4)13-15-14-17(22)19(24)20(25)18(15)23/h14,16H,5-13H2,1-4H3.
What are the key properties of 1-[2-(1,1-dimethoxypropyl)decyl]-2,3,4,5-tetrafluorobenzene?
1-[2-(1,1-dimethoxypropyl)decyl]-2,3,4,5-tetrafluorobenzene has a molecular weight of 392.48 g/mol, XLogP of 6.55, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dimethoxypropyl)decyl]-2,3,4,5-tetrafluorobenzene is sourced from PubChem (CID 172834419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).