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

C20H31F3O — CID 151293119

IUPAC1,3,5-trifluoro-2-[2-(2-methoxypropan-2-yl)decyl]benzene
SMILESCCCCCCCCC(Cc1c(F)cc(F)cc1F)C(C)(C)OC
InChIInChI=1S/C20H31F3O/c1-5-6-7-8-9-10-11-15(20(2,3)24-4)12-17-18(22)13-16(21)14-19(17)23/h13-15H,5-12H2,1-4H3
InChIKeyOAVOKSWGIAXMJE-UHFFFAOYSA-N
MW344.46 g/mol
LogP6.44
Rot. Bonds11

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

1,3,5-trifluoro-2-[2-(2-methoxypropan-2-yl)decyl]benzene (PubChem CID 151293119) has the molecular formula C20H31F3O and a molecular weight of 344.46 g/mol. Its IUPAC name is 1,3,5-trifluoro-2-[2-(2-methoxypropan-2-yl)decyl]benzene.

Molecular Properties

Compound Name1,3,5-trifluoro-2-[2-(2-methoxypropan-2-yl)decyl]benzene
PubChem CID151293119
Molecular FormulaC20H31F3O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name1,3,5-trifluoro-2-[2-(2-methoxypropan-2-yl)decyl]benzene
SMILESCCCCCCCCC(Cc1c(F)cc(F)cc1F)C(C)(C)OC
InChIInChI=1S/C20H31F3O/c1-5-6-7-8-9-10-11-15(20(2,3)24-4)12-17-18(22)13-16(21)14-19(17)23/h13-15H,5-12H2,1-4H3
InChIKeyOAVOKSWGIAXMJE-UHFFFAOYSA-N
XLogP6.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.46
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-difluoro-5-[4-(2-methoxypropan-2-yl)dodecyl]benzene
CID 152738135
2-[4-(1,1-dimethoxypropyl)dodecyl]-1,3,5-trifluorobenzene
CID 150129703
1,2,3-trifluoro-5-[3-(2-methoxypropan-2-yl)undecyl]benzene
CID 151889153
1-fluoro-3-[3-(2-methoxypropan-2-yl)undecyl]benzene
CID 150178720
1,3,5-trifluoro-2-heptylbenzene
CID 59545279
2-(2-methoxypropan-2-yl)decan-1-amine
CID 150082412
1,2,3,4,5-pentafluoro-6-[2-(2-methoxypropan-2-yl)decoxy]benzene
CID 150070141
1,2,3-trifluoro-5-[2-(trimethoxymethyl)decyl]benzene
CID 152686062
1-(2,4,6-trifluorophenyl)tetradecan-5-yloxymethanediol
CID 150487734
1-[7-(2-ethoxypropan-2-yl)pentadecyl]-3,5-difluorobenzene
CID 150994568
1-[2-(1,1-dimethoxypropyl)decyl]-2,3,4,5-tetrafluorobenzene
CID 172834419
1-[6-(1,1-dimethoxyethyl)tetradecyl]-4-fluorobenzene
CID 150917008

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trifluoro-2-[2-(2-methoxypropan-2-yl)decyl]benzene?
The IUPAC name of 1,3,5-trifluoro-2-[2-(2-methoxypropan-2-yl)decyl]benzene (CID 151293119) is 1,3,5-trifluoro-2-[2-(2-methoxypropan-2-yl)decyl]benzene.
What is the SMILES notation for 1,3,5-trifluoro-2-[2-(2-methoxypropan-2-yl)decyl]benzene?
The canonical SMILES for 1,3,5-trifluoro-2-[2-(2-methoxypropan-2-yl)decyl]benzene is CCCCCCCCC(Cc1c(F)cc(F)cc1F)C(C)(C)OC.
What is the InChIKey of 1,3,5-trifluoro-2-[2-(2-methoxypropan-2-yl)decyl]benzene?
The InChIKey is OAVOKSWGIAXMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3O/c1-5-6-7-8-9-10-11-15(20(2,3)24-4)12-17-18(22)13-16(21)14-19(17)23/h13-15H,5-12H2,1-4H3.
What are the key properties of 1,3,5-trifluoro-2-[2-(2-methoxypropan-2-yl)decyl]benzene?
1,3,5-trifluoro-2-[2-(2-methoxypropan-2-yl)decyl]benzene has a molecular weight of 344.46 g/mol, XLogP of 6.44, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trifluoro-2-[2-(2-methoxypropan-2-yl)decyl]benzene is sourced from PubChem (CID 151293119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).