9-chloro-N,N-diethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide

C13H10ClF16NO — CID 4188028

IUPAC9-chloro-N,N-diethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
SMILESCCN(CC)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C13H10ClF16NO/c1-3-31(4-2)5(32)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(14,29)30/h3-4H2,1-2H3
InChIKeyFCEJCWLETJULHF-UHFFFAOYSA-N
MW535.65 g/mol
LogP6.13
Rot. Bonds10

About 9-chloro-N,N-diethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide

9-chloro-N,N-diethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide (PubChem CID 4188028) has the molecular formula C13H10ClF16NO and a molecular weight of 535.65 g/mol. Its IUPAC name is 9-chloro-N,N-diethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide.

Molecular Properties

Compound Name9-chloro-N,N-diethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
PubChem CID4188028
Molecular FormulaC13H10ClF16NO
Molecular Weight535.65 g/mol
Exact Mass535.02
IUPAC Name9-chloro-N,N-diethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
SMILESCCN(CC)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C13H10ClF16NO/c1-3-31(4-2)5(32)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(14,29)30/h3-4H2,1-2H3
InChIKeyFCEJCWLETJULHF-UHFFFAOYSA-N
XLogP6.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-N,N-diethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?
The IUPAC name of 9-chloro-N,N-diethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide (CID 4188028) is 9-chloro-N,N-diethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide.
What is the SMILES notation for 9-chloro-N,N-diethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?
The canonical SMILES for 9-chloro-N,N-diethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide is CCN(CC)C(=O)C(F)(F)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 9-chloro-N,N-diethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?
The InChIKey is FCEJCWLETJULHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF16NO/c1-3-31(4-2)5(32)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(14,29)30/h3-4H2,1-2H3.
What are the key properties of 9-chloro-N,N-diethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide?
9-chloro-N,N-diethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide has a molecular weight of 535.65 g/mol, XLogP of 6.13, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-N,N-diethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide is sourced from PubChem (CID 4188028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).