[(1S)-1-phenylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate

C19H13F17O2 — CID 11227162

IUPAC[(1S)-1-phenylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
SMILESC[C@H](OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C19H13F17O2/c1-9(10-5-3-2-4-6-10)38-11(37)7-8-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h2-6,9H,7-8H2,1H3/t9-/m0/s1
InChIKeySCAFHXSSAWAXAT-VIFPVBQESA-N
MW596.28 g/mol
LogP8.08
Rot. Bonds11

About [(1S)-1-phenylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate

[(1S)-1-phenylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate (PubChem CID 11227162) has the molecular formula C19H13F17O2 and a molecular weight of 596.28 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
PubChem CID11227162
Molecular FormulaC19H13F17O2
Molecular Weight596.28 g/mol
Exact Mass596.06
IUPAC Name[(1S)-1-phenylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
SMILESC[C@H](OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C19H13F17O2/c1-9(10-5-3-2-4-6-10)38-11(37)7-8-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h2-6,9H,7-8H2,1H3/t9-/m0/s1
InChIKeySCAFHXSSAWAXAT-VIFPVBQESA-N
XLogP8.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.28
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S)-1-phenylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate 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-phenylethyl 6-amino-4,4-dimethylhexanoate
CID 65285278
benzyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 177435573
methane;1-phenylethyl butanoate
CID 175131064
[(1S)-1-phenylethyl] 3-phenylpropanoate
CID 102211488
bis(1-phenylethyl) 2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pentanedioate
CID 168861327
1-phenylethyl 3-anilinopropanoate
CID 61277472
methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanoate
CID 46945110
1-phenylethyl butanoate;1-phenylethyl propanoate
CID 174922545
N,N'-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N'-bis[(1S)-1-phenylethyl]ethane-1,2-diamine
CID 11815681
[(1S)-1-phenylethyl] 2-aminoacetate
CID 92978574
[(1R)-1-phenylethyl] 2-chloroacetate
CID 14113253
1-phenylethyl 4-(tert-butylamino)butanoate
CID 160511213

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate?
The IUPAC name of [(1S)-1-phenylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate (CID 11227162) is [(1S)-1-phenylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate.
What is the SMILES notation for [(1S)-1-phenylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate?
The canonical SMILES for [(1S)-1-phenylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate is C[C@H](OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1.
What is the InChIKey of [(1S)-1-phenylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate?
The InChIKey is SCAFHXSSAWAXAT-VIFPVBQESA-N. The full InChI is InChI=1S/C19H13F17O2/c1-9(10-5-3-2-4-6-10)38-11(37)7-8-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h2-6,9H,7-8H2,1H3/t9-/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate?
[(1S)-1-phenylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate has a molecular weight of 596.28 g/mol, XLogP of 8.08, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate is sourced from PubChem (CID 11227162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).