(3,3-difluoro-2-phenylmethoxynonyl)benzene

C22H28F2O — CID 102107447

IUPAC(3,3-difluoro-2-phenylmethoxynonyl)benzene
SMILESCCCCCCC(F)(F)C(Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H28F2O/c1-2-3-4-11-16-22(23,24)21(17-19-12-7-5-8-13-19)25-18-20-14-9-6-10-15-20/h5-10,12-15,21H,2-4,11,16-18H2,1H3
InChIKeyLVLAUEWXXAOCLK-UHFFFAOYSA-N
MW346.46 g/mol
LogP6.42
Rot. Bonds11

About (3,3-difluoro-2-phenylmethoxynonyl)benzene

(3,3-difluoro-2-phenylmethoxynonyl)benzene (PubChem CID 102107447) has the molecular formula C22H28F2O and a molecular weight of 346.46 g/mol. Its IUPAC name is (3,3-difluoro-2-phenylmethoxynonyl)benzene.

Molecular Properties

Compound Name(3,3-difluoro-2-phenylmethoxynonyl)benzene
PubChem CID102107447
Molecular FormulaC22H28F2O
Molecular Weight346.46 g/mol
Exact Mass346.21
IUPAC Name(3,3-difluoro-2-phenylmethoxynonyl)benzene
SMILESCCCCCCC(F)(F)C(Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H28F2O/c1-2-3-4-11-16-22(23,24)21(17-19-12-7-5-8-13-19)25-18-20-14-9-6-10-15-20/h5-10,12-15,21H,2-4,11,16-18H2,1H3
InChIKeyLVLAUEWXXAOCLK-UHFFFAOYSA-N
XLogP6.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.46
LogP ≤ 56.42
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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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoro-2-phenylmethoxynonyl)benzene?
The IUPAC name of (3,3-difluoro-2-phenylmethoxynonyl)benzene (CID 102107447) is (3,3-difluoro-2-phenylmethoxynonyl)benzene.
What is the SMILES notation for (3,3-difluoro-2-phenylmethoxynonyl)benzene?
The canonical SMILES for (3,3-difluoro-2-phenylmethoxynonyl)benzene is CCCCCCC(F)(F)C(Cc1ccccc1)OCc1ccccc1.
What is the InChIKey of (3,3-difluoro-2-phenylmethoxynonyl)benzene?
The InChIKey is LVLAUEWXXAOCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2O/c1-2-3-4-11-16-22(23,24)21(17-19-12-7-5-8-13-19)25-18-20-14-9-6-10-15-20/h5-10,12-15,21H,2-4,11,16-18H2,1H3.
What are the key properties of (3,3-difluoro-2-phenylmethoxynonyl)benzene?
(3,3-difluoro-2-phenylmethoxynonyl)benzene has a molecular weight of 346.46 g/mol, XLogP of 6.42, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoro-2-phenylmethoxynonyl)benzene is sourced from PubChem (CID 102107447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).