1-(4,4,5,5,5-pentafluoropentoxy)-4-propan-2-ylbenzene

C14H17F5O — CID 129166789

IUPAC1-(4,4,5,5,5-pentafluoropentoxy)-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(OCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C14H17F5O/c1-10(2)11-4-6-12(7-5-11)20-9-3-8-13(15,16)14(17,18)19/h4-7,10H,3,8-9H2,1-2H3
InChIKeyAAUHPEJBHXDBIU-UHFFFAOYSA-N
MW296.28 g/mol
LogP5.17
Rot. Bonds6

About 1-(4,4,5,5,5-pentafluoropentoxy)-4-propan-2-ylbenzene

1-(4,4,5,5,5-pentafluoropentoxy)-4-propan-2-ylbenzene (PubChem CID 129166789) has the molecular formula C14H17F5O and a molecular weight of 296.28 g/mol. Its IUPAC name is 1-(4,4,5,5,5-pentafluoropentoxy)-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(4,4,5,5,5-pentafluoropentoxy)-4-propan-2-ylbenzene
PubChem CID129166789
Molecular FormulaC14H17F5O
Molecular Weight296.28 g/mol
Exact Mass296.12
IUPAC Name1-(4,4,5,5,5-pentafluoropentoxy)-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(OCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C14H17F5O/c1-10(2)11-4-6-12(7-5-11)20-9-3-8-13(15,16)14(17,18)19/h4-7,10H,3,8-9H2,1-2H3
InChIKeyAAUHPEJBHXDBIU-UHFFFAOYSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.28
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-propan-2-yl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 64766053
ethane;1-(3-methoxypropoxy)-4-propan-2-ylbenzene
CID 177171107
4-(4,4,5,5,5-pentafluoropentoxy)benzonitrile
CID 98041773
2-methyl-2-(propan-2-ylamino)-5-(4-propan-2-ylphenoxy)pentan-1-ol
CID 64805149
6-(4-propan-2-ylphenoxy)hexan-1-ol
CID 103801838
1-(fluoromethoxy)-4-propan-2-ylbenzene
CID 90078626
1-pent-4-enoxy-4-propan-2-ylbenzene
CID 64764392
1-pent-4-ynoxy-4-propan-2-ylbenzene
CID 82363089
2-amino-2-methyl-6-(4-propan-2-ylphenoxy)hexan-1-ol
CID 64804948
4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]-2-[4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]-2-pyridinyl]pyridine
CID 132565552
(2R)-2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol;hydrochloride
CID 86606737
N-[3-(4-methylphenoxy)propyl]-4-propan-2-ylaniline
CID 82096139

Frequently Asked Questions

What is the IUPAC name of 1-(4,4,5,5,5-pentafluoropentoxy)-4-propan-2-ylbenzene?
The IUPAC name of 1-(4,4,5,5,5-pentafluoropentoxy)-4-propan-2-ylbenzene (CID 129166789) is 1-(4,4,5,5,5-pentafluoropentoxy)-4-propan-2-ylbenzene.
What is the SMILES notation for 1-(4,4,5,5,5-pentafluoropentoxy)-4-propan-2-ylbenzene?
The canonical SMILES for 1-(4,4,5,5,5-pentafluoropentoxy)-4-propan-2-ylbenzene is CC(C)c1ccc(OCCCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 1-(4,4,5,5,5-pentafluoropentoxy)-4-propan-2-ylbenzene?
The InChIKey is AAUHPEJBHXDBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F5O/c1-10(2)11-4-6-12(7-5-11)20-9-3-8-13(15,16)14(17,18)19/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of 1-(4,4,5,5,5-pentafluoropentoxy)-4-propan-2-ylbenzene?
1-(4,4,5,5,5-pentafluoropentoxy)-4-propan-2-ylbenzene has a molecular weight of 296.28 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,5,5,5-pentafluoropentoxy)-4-propan-2-ylbenzene is sourced from PubChem (CID 129166789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).