1-(2-methylbutan-2-yl)-4-[1-(2,2,3,3,3-pentafluoropropoxy)ethoxy]benzene

C16H21F5O2 — CID 20756247

IUPAC1-(2-methylbutan-2-yl)-4-[1-(2,2,3,3,3-pentafluoropropoxy)ethoxy]benzene
SMILESCCC(C)(C)c1ccc(OC(C)OCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H21F5O2/c1-5-14(3,4)12-6-8-13(9-7-12)23-11(2)22-10-15(17,18)16(19,20)21/h6-9,11H,5,10H2,1-4H3
InChIKeyKBXHYCNDYLSQSQ-UHFFFAOYSA-N
MW340.33 g/mol
LogP5.31
Rot. Bonds7

About 1-(2-methylbutan-2-yl)-4-[1-(2,2,3,3,3-pentafluoropropoxy)ethoxy]benzene

1-(2-methylbutan-2-yl)-4-[1-(2,2,3,3,3-pentafluoropropoxy)ethoxy]benzene (PubChem CID 20756247) has the molecular formula C16H21F5O2 and a molecular weight of 340.33 g/mol. Its IUPAC name is 1-(2-methylbutan-2-yl)-4-[1-(2,2,3,3,3-pentafluoropropoxy)ethoxy]benzene.

Molecular Properties

Compound Name1-(2-methylbutan-2-yl)-4-[1-(2,2,3,3,3-pentafluoropropoxy)ethoxy]benzene
PubChem CID20756247
Molecular FormulaC16H21F5O2
Molecular Weight340.33 g/mol
Exact Mass340.15
IUPAC Name1-(2-methylbutan-2-yl)-4-[1-(2,2,3,3,3-pentafluoropropoxy)ethoxy]benzene
SMILESCCC(C)(C)c1ccc(OC(C)OCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H21F5O2/c1-5-14(3,4)12-6-8-13(9-7-12)23-11(2)22-10-15(17,18)16(19,20)21/h6-9,11H,5,10H2,1-4H3
InChIKeyKBXHYCNDYLSQSQ-UHFFFAOYSA-N
XLogP5.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.33
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylbutan-2-yl)-4-[1-[(2-methylpropan-2-yl)oxy]ethoxy]benzene;molecular hydrogen
CID 158994420
1-[1,1-bis[4-(1-ethoxyethoxy)phenyl]ethyl]-4-(1-ethoxyethoxy)benzene
CID 22726285
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-(ethoxymethoxy)benzene;1-(1-ethoxyethoxy)-4-(2-methylbutan-2-yl)benzene
CID 162232854
1-[2-[2,2-bis(1-phenoxyethoxymethyl)butoxymethyl]-2-(1-phenoxyethoxymethyl)butoxy]ethoxybenzene
CID 139547150
1,4-bis(1-ethoxyethoxy)benzene
CID 10934047
1-(2-methylbutan-2-yl)-4-methylsulfanyloxybenzene
CID 143233816
1-[4-(2-methylbutan-2-yl)phenoxy]propan-2-amine
CID 16786972
3-[4-(2-methylbutan-2-yl)phenoxy]-N-propylbutan-2-amine
CID 63473433
3-[4-(2-methylbutan-2-yl)phenoxy]pentan-3-ylphosphane
CID 167255011
4-[4-(2-methylbutan-2-yl)phenoxy]pentanoic acid
CID 62214691
2-amino-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]pentan-1-ol
CID 64802073
N-(2-methoxyethyl)-2-[4-(2-methylbutan-2-yl)phenoxy]propan-1-amine
CID 62571520

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbutan-2-yl)-4-[1-(2,2,3,3,3-pentafluoropropoxy)ethoxy]benzene?
The IUPAC name of 1-(2-methylbutan-2-yl)-4-[1-(2,2,3,3,3-pentafluoropropoxy)ethoxy]benzene (CID 20756247) is 1-(2-methylbutan-2-yl)-4-[1-(2,2,3,3,3-pentafluoropropoxy)ethoxy]benzene.
What is the SMILES notation for 1-(2-methylbutan-2-yl)-4-[1-(2,2,3,3,3-pentafluoropropoxy)ethoxy]benzene?
The canonical SMILES for 1-(2-methylbutan-2-yl)-4-[1-(2,2,3,3,3-pentafluoropropoxy)ethoxy]benzene is CCC(C)(C)c1ccc(OC(C)OCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 1-(2-methylbutan-2-yl)-4-[1-(2,2,3,3,3-pentafluoropropoxy)ethoxy]benzene?
The InChIKey is KBXHYCNDYLSQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F5O2/c1-5-14(3,4)12-6-8-13(9-7-12)23-11(2)22-10-15(17,18)16(19,20)21/h6-9,11H,5,10H2,1-4H3.
What are the key properties of 1-(2-methylbutan-2-yl)-4-[1-(2,2,3,3,3-pentafluoropropoxy)ethoxy]benzene?
1-(2-methylbutan-2-yl)-4-[1-(2,2,3,3,3-pentafluoropropoxy)ethoxy]benzene has a molecular weight of 340.33 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutan-2-yl)-4-[1-(2,2,3,3,3-pentafluoropropoxy)ethoxy]benzene is sourced from PubChem (CID 20756247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).