2,2-difluoro-2-(4-nonanoylphenoxy)acetate

C17H21F2O4- — CID 168826236

IUPAC2,2-difluoro-2-(4-nonanoylphenoxy)acetate
SMILESCCCCCCCCC(=O)c1ccc(OC(F)(F)C(=O)[O-])cc1
InChIInChI=1S/C17H22F2O4/c1-2-3-4-5-6-7-8-15(20)13-9-11-14(12-10-13)23-17(18,19)16(21)22/h9-12H,2-8H2,1H3,(H,21,22)/p-1
InChIKeyADSNDVWZLGGEHP-UHFFFAOYSA-M
MW327.35 g/mol
LogP3.34
Rot. Bonds11

About 2,2-difluoro-2-(4-nonanoylphenoxy)acetate

2,2-difluoro-2-(4-nonanoylphenoxy)acetate (PubChem CID 168826236) has the molecular formula C17H21F2O4- and a molecular weight of 327.35 g/mol. Its IUPAC name is 2,2-difluoro-2-(4-nonanoylphenoxy)acetate.

Molecular Properties

Compound Name2,2-difluoro-2-(4-nonanoylphenoxy)acetate
PubChem CID168826236
Molecular FormulaC17H21F2O4-
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC Name2,2-difluoro-2-(4-nonanoylphenoxy)acetate
SMILESCCCCCCCCC(=O)c1ccc(OC(F)(F)C(=O)[O-])cc1
InChIInChI=1S/C17H22F2O4/c1-2-3-4-5-6-7-8-15(20)13-9-11-14(12-10-13)23-17(18,19)16(21)22/h9-12H,2-8H2,1H3,(H,21,22)/p-1
InChIKeyADSNDVWZLGGEHP-UHFFFAOYSA-M
XLogP3.34
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(trifluoromethoxy)phenyl]nonan-1-one
CID 114966864
1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one
CID 71345622
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione
CID 10502949
1-[4-(2-methylbut-3-en-2-yloxy)phenyl]heptan-1-one
CID 139638747
1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 11459571
1-(4-ethoxyphenyl)dodecan-1-one
CID 146006535
(4-undecanoylphenyl) dihydrogen phosphite
CID 174776002
2-(4-nonanoylphenoxy)acetic acid
CID 139757126
1-[4-(2-hydroxyethoxy)phenyl]decan-1-one
CID 43833904

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(4-nonanoylphenoxy)acetate?
The IUPAC name of 2,2-difluoro-2-(4-nonanoylphenoxy)acetate (CID 168826236) is 2,2-difluoro-2-(4-nonanoylphenoxy)acetate.
What is the SMILES notation for 2,2-difluoro-2-(4-nonanoylphenoxy)acetate?
The canonical SMILES for 2,2-difluoro-2-(4-nonanoylphenoxy)acetate is CCCCCCCCC(=O)c1ccc(OC(F)(F)C(=O)[O-])cc1.
What is the InChIKey of 2,2-difluoro-2-(4-nonanoylphenoxy)acetate?
The InChIKey is ADSNDVWZLGGEHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22F2O4/c1-2-3-4-5-6-7-8-15(20)13-9-11-14(12-10-13)23-17(18,19)16(21)22/h9-12H,2-8H2,1H3,(H,21,22)/p-1.
What are the key properties of 2,2-difluoro-2-(4-nonanoylphenoxy)acetate?
2,2-difluoro-2-(4-nonanoylphenoxy)acetate has a molecular weight of 327.35 g/mol, XLogP of 3.34, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(4-nonanoylphenoxy)acetate is sourced from PubChem (CID 168826236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).