1-butan-2-yl-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene

C18H21F9O — CID 156765136

IUPAC1-butan-2-yl-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
SMILESCCC(C)c1ccc(C(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC)cc1
InChIInChI=1S/C18H21F9O/c1-5-11(2)12-6-8-13(9-7-12)14(3,28-4)10-15(19,20)16(21,22)17(23,24)18(25,26)27/h6-9,11H,5,10H2,1-4H3
InChIKeyHREMPHMBQHBHGR-UHFFFAOYSA-N
MW424.35 g/mol
LogP6.92
Rot. Bonds8

About 1-butan-2-yl-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene

1-butan-2-yl-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene (PubChem CID 156765136) has the molecular formula C18H21F9O and a molecular weight of 424.35 g/mol. Its IUPAC name is 1-butan-2-yl-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene.

Molecular Properties

Compound Name1-butan-2-yl-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
PubChem CID156765136
Molecular FormulaC18H21F9O
Molecular Weight424.35 g/mol
Exact Mass424.14
IUPAC Name1-butan-2-yl-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
SMILESCCC(C)c1ccc(C(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC)cc1
InChIInChI=1S/C18H21F9O/c1-5-11(2)12-6-8-13(9-7-12)14(3,28-4)10-15(19,20)16(21,22)17(23,24)18(25,26)27/h6-9,11H,5,10H2,1-4H3
InChIKeyHREMPHMBQHBHGR-UHFFFAOYSA-N
XLogP6.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.35
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-butan-2-yl-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butan-2-yl-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene
CID 156765898
1-iodo-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
CID 156763960
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-tert-butyl-4-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene
CID 156764195
(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
CID 156765058
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-methoxypropan-2-yl)benzene
CID 20771639
1-butan-2-yloxy-2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
CID 156763308
1-(2-methylpropoxy)-3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
CID 156763335
1-butan-2-yloxy-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene
CID 156765220
1-chloro-3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene
CID 156763952
1-chloro-4-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene
CID 156764476

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene?
The IUPAC name of 1-butan-2-yl-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene (CID 156765136) is 1-butan-2-yl-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene.
What is the SMILES notation for 1-butan-2-yl-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene?
The canonical SMILES for 1-butan-2-yl-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene is CCC(C)c1ccc(C(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC)cc1.
What is the InChIKey of 1-butan-2-yl-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene?
The InChIKey is HREMPHMBQHBHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F9O/c1-5-11(2)12-6-8-13(9-7-12)14(3,28-4)10-15(19,20)16(21,22)17(23,24)18(25,26)27/h6-9,11H,5,10H2,1-4H3.
What are the key properties of 1-butan-2-yl-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene?
1-butan-2-yl-4-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene has a molecular weight of 424.35 g/mol, XLogP of 6.92, 8 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-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene is sourced from PubChem (CID 156765136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).