3-[(8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanoyl)amino]propyl-trimethylazanium

C14H16ClF14N2O+ — CID 3768926

IUPAC3-[(8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanoyl)amino]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C14H15ClF14N2O/c1-31(2,3)6-4-5-30-7(32)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(15,28)29/h4-6H2,1-3H3/p+1
InChIKeyNHLCWMDAHLWTIP-UHFFFAOYSA-O
MW529.72 g/mol
LogP4.84
Rot. Bonds11

About 3-[(8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanoyl)amino]propyl-trimethylazanium

3-[(8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanoyl)amino]propyl-trimethylazanium (PubChem CID 3768926) has the molecular formula C14H16ClF14N2O+ and a molecular weight of 529.72 g/mol. Its IUPAC name is 3-[(8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanoyl)amino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[(8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanoyl)amino]propyl-trimethylazanium
PubChem CID3768926
Molecular FormulaC14H16ClF14N2O+
Molecular Weight529.72 g/mol
Exact Mass529.07
IUPAC Name3-[(8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanoyl)amino]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C14H15ClF14N2O/c1-31(2,3)6-4-5-30-7(32)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(15,28)29/h4-6H2,1-3H3/p+1
InChIKeyNHLCWMDAHLWTIP-UHFFFAOYSA-O
XLogP4.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.72
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[(8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanoyl)amino]propyl-trimethylazanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanoyl)amino]propyl-trimethylazanium?
The IUPAC name of 3-[(8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanoyl)amino]propyl-trimethylazanium (CID 3768926) is 3-[(8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanoyl)amino]propyl-trimethylazanium.
What is the SMILES notation for 3-[(8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanoyl)amino]propyl-trimethylazanium?
The canonical SMILES for 3-[(8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanoyl)amino]propyl-trimethylazanium is C[N+](C)(C)CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of 3-[(8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanoyl)amino]propyl-trimethylazanium?
The InChIKey is NHLCWMDAHLWTIP-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15ClF14N2O/c1-31(2,3)6-4-5-30-7(32)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(15,28)29/h4-6H2,1-3H3/p+1.
What are the key properties of 3-[(8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanoyl)amino]propyl-trimethylazanium?
3-[(8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanoyl)amino]propyl-trimethylazanium has a molecular weight of 529.72 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanoyl)amino]propyl-trimethylazanium is sourced from PubChem (CID 3768926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).