1-butan-2-yl-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene

C16H21F5O — CID 156765898

IUPAC1-butan-2-yl-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene
SMILESCCC(C)c1ccc(C(C)(CC(F)(F)C(F)(F)F)OC)cc1
InChIInChI=1S/C16H21F5O/c1-5-11(2)12-6-8-13(9-7-12)14(3,22-4)10-15(17,18)16(19,20)21/h6-9,11H,5,10H2,1-4H3
InChIKeyOLRVNQCCBNVUPA-UHFFFAOYSA-N
MW324.33 g/mol
LogP5.65
Rot. Bonds6

About 1-butan-2-yl-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene

1-butan-2-yl-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene (PubChem CID 156765898) has the molecular formula C16H21F5O and a molecular weight of 324.33 g/mol. Its IUPAC name is 1-butan-2-yl-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene.

Molecular Properties

Compound Name1-butan-2-yl-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene
PubChem CID156765898
Molecular FormulaC16H21F5O
Molecular Weight324.33 g/mol
Exact Mass324.15
IUPAC Name1-butan-2-yl-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene
SMILESCCC(C)c1ccc(C(C)(CC(F)(F)C(F)(F)F)OC)cc1
InChIInChI=1S/C16H21F5O/c1-5-11(2)12-6-8-13(9-7-12)14(3,22-4)10-15(17,18)16(19,20)21/h6-9,11H,5,10H2,1-4H3
InChIKeyOLRVNQCCBNVUPA-UHFFFAOYSA-N
XLogP5.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.33
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
CID 156765136
1-butan-2-yl-4-(1,1,1-trifluoro-2-methoxypropan-2-yl)benzene
CID 20771639
1-chloro-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene
CID 156764476
1-tert-butyl-4-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene
CID 156764195
1-ethyl-4-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene
CID 156765862
1-butan-2-yl-4-[1,1,1-trifluoro-2-(2,2,2-trifluoroethoxy)propan-2-yl]benzene
CID 20771640
1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)-4-propan-2-yloxybenzene
CID 156765154
1-methyl-3-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene
CID 156765438
1-butan-2-yl-4-(2-methylbutan-2-yl)benzene
CID 54072029
2-(4-butan-2-ylphenyl)-2,2-difluoroacetonitrile
CID 116840569
2-(4-butan-2-ylphenyl)-1,1,1,3,3-pentafluoropropan-2-ol
CID 20756244
[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate
CID 23533183

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene?
The IUPAC name of 1-butan-2-yl-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene (CID 156765898) is 1-butan-2-yl-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene.
What is the SMILES notation for 1-butan-2-yl-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene?
The canonical SMILES for 1-butan-2-yl-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene is CCC(C)c1ccc(C(C)(CC(F)(F)C(F)(F)F)OC)cc1.
What is the InChIKey of 1-butan-2-yl-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene?
The InChIKey is OLRVNQCCBNVUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F5O/c1-5-11(2)12-6-8-13(9-7-12)14(3,22-4)10-15(17,18)16(19,20)21/h6-9,11H,5,10H2,1-4H3.
What are the key properties of 1-butan-2-yl-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene?
1-butan-2-yl-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene has a molecular weight of 324.33 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene is sourced from PubChem (CID 156765898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).