[(2S)-4-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxy]-4-oxo-1-phenylbutan-2-yl]azanium

C27H23F17NO2+ — CID 101420061

IUPAC[(2S)-4-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxy]-4-oxo-1-phenylbutan-2-yl]azanium
SMILES[NH3+][C@H](CC(=O)OCc1ccc(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)cc1)Cc1ccccc1
InChIInChI=1S/C27H22F17NO2/c28-20(29,21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44)11-10-15-6-8-17(9-7-15)14-47-19(46)13-18(45)12-16-4-2-1-3-5-16/h1-9,18H,10-14,45H2/p+1/t18-/m0/s1
InChIKeyTWMSDWPDKBLLGP-SFHVURJKSA-O
MW716.45 g/mol
LogP7.92
Rot. Bonds15

About [(2S)-4-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxy]-4-oxo-1-phenylbutan-2-yl]azanium

[(2S)-4-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxy]-4-oxo-1-phenylbutan-2-yl]azanium (PubChem CID 101420061) has the molecular formula C27H23F17NO2+ and a molecular weight of 716.45 g/mol. Its IUPAC name is [(2S)-4-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxy]-4-oxo-1-phenylbutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-4-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxy]-4-oxo-1-phenylbutan-2-yl]azanium
PubChem CID101420061
Molecular FormulaC27H23F17NO2+
Molecular Weight716.45 g/mol
Exact Mass716.15
IUPAC Name[(2S)-4-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxy]-4-oxo-1-phenylbutan-2-yl]azanium
SMILES[NH3+][C@H](CC(=O)OCc1ccc(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)cc1)Cc1ccccc1
InChIInChI=1S/C27H22F17NO2/c28-20(29,21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44)11-10-15-6-8-17(9-7-15)14-47-19(46)13-18(45)12-16-4-2-1-3-5-16/h1-9,18H,10-14,45H2/p+1/t18-/m0/s1
InChIKeyTWMSDWPDKBLLGP-SFHVURJKSA-O
XLogP7.92
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.45
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxy]-4-oxo-1-phenylbutan-2-yl]azanium?
The IUPAC name of [(2S)-4-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxy]-4-oxo-1-phenylbutan-2-yl]azanium (CID 101420061) is [(2S)-4-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxy]-4-oxo-1-phenylbutan-2-yl]azanium.
What is the SMILES notation for [(2S)-4-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxy]-4-oxo-1-phenylbutan-2-yl]azanium?
The canonical SMILES for [(2S)-4-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxy]-4-oxo-1-phenylbutan-2-yl]azanium is [NH3+][C@H](CC(=O)OCc1ccc(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)cc1)Cc1ccccc1.
What is the InChIKey of [(2S)-4-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxy]-4-oxo-1-phenylbutan-2-yl]azanium?
The InChIKey is TWMSDWPDKBLLGP-SFHVURJKSA-O. The full InChI is InChI=1S/C27H22F17NO2/c28-20(29,21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44)11-10-15-6-8-17(9-7-15)14-47-19(46)13-18(45)12-16-4-2-1-3-5-16/h1-9,18H,10-14,45H2/p+1/t18-/m0/s1.
What are the key properties of [(2S)-4-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxy]-4-oxo-1-phenylbutan-2-yl]azanium?
[(2S)-4-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxy]-4-oxo-1-phenylbutan-2-yl]azanium has a molecular weight of 716.45 g/mol, XLogP of 7.92, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxy]-4-oxo-1-phenylbutan-2-yl]azanium is sourced from PubChem (CID 101420061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).