N-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N',N'-dimethylpentanediamide

C15H19Cl2FN2O2 — CID 96521616

IUPACN-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N',N'-dimethylpentanediamide
SMILESC[C@H](NC(=O)CCCC(=O)N(C)C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C15H19Cl2FN2O2/c1-9(14-10(16)7-8-11(18)15(14)17)19-12(21)5-4-6-13(22)20(2)3/h7-9H,4-6H2,1-3H3,(H,19,21)/t9-/m0/s1
InChIKeyZNBWKZOPSHFOQR-VIFPVBQESA-N
MW349.23 g/mol
LogP3.57
Rot. Bonds6

About N-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N',N'-dimethylpentanediamide

N-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N',N'-dimethylpentanediamide (PubChem CID 96521616) has the molecular formula C15H19Cl2FN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is N-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N',N'-dimethylpentanediamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N',N'-dimethylpentanediamide
PubChem CID96521616
Molecular FormulaC15H19Cl2FN2O2
Molecular Weight349.23 g/mol
Exact Mass348.08
IUPAC NameN-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N',N'-dimethylpentanediamide
SMILESC[C@H](NC(=O)CCCC(=O)N(C)C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C15H19Cl2FN2O2/c1-9(14-10(16)7-8-11(18)15(14)17)19-12(21)5-4-6-13(22)20(2)3/h7-9H,4-6H2,1-3H3,(H,19,21)/t9-/m0/s1
InChIKeyZNBWKZOPSHFOQR-VIFPVBQESA-N
XLogP3.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N',N'-dimethylpentanediamide?
The IUPAC name of N-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N',N'-dimethylpentanediamide (CID 96521616) is N-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N',N'-dimethylpentanediamide.
What is the SMILES notation for N-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N',N'-dimethylpentanediamide?
The canonical SMILES for N-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N',N'-dimethylpentanediamide is C[C@H](NC(=O)CCCC(=O)N(C)C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of N-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N',N'-dimethylpentanediamide?
The InChIKey is ZNBWKZOPSHFOQR-VIFPVBQESA-N. The full InChI is InChI=1S/C15H19Cl2FN2O2/c1-9(14-10(16)7-8-11(18)15(14)17)19-12(21)5-4-6-13(22)20(2)3/h7-9H,4-6H2,1-3H3,(H,19,21)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N',N'-dimethylpentanediamide?
N-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N',N'-dimethylpentanediamide has a molecular weight of 349.23 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-N',N'-dimethylpentanediamide is sourced from PubChem (CID 96521616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).