3-chloro-2-N-fluoro-6-N,6-N-dimethyloctane-2,6-diamine

C10H22ClFN2 — CID 87970672

IUPAC3-chloro-2-N-fluoro-6-N,6-N-dimethyloctane-2,6-diamine
SMILESCCC(CCC(Cl)C(C)NF)N(C)C
InChIInChI=1S/C10H22ClFN2/c1-5-9(14(3)4)6-7-10(11)8(2)13-12/h8-10,13H,5-7H2,1-4H3
InChIKeyNPOZBASPALZHEF-UHFFFAOYSA-N
MW224.75 g/mol
LogP2.58
Rot. Bonds7

About 3-chloro-2-N-fluoro-6-N,6-N-dimethyloctane-2,6-diamine

3-chloro-2-N-fluoro-6-N,6-N-dimethyloctane-2,6-diamine (PubChem CID 87970672) has the molecular formula C10H22ClFN2 and a molecular weight of 224.75 g/mol. Its IUPAC name is 3-chloro-2-N-fluoro-6-N,6-N-dimethyloctane-2,6-diamine.

Molecular Properties

Compound Name3-chloro-2-N-fluoro-6-N,6-N-dimethyloctane-2,6-diamine
PubChem CID87970672
Molecular FormulaC10H22ClFN2
Molecular Weight224.75 g/mol
Exact Mass224.15
IUPAC Name3-chloro-2-N-fluoro-6-N,6-N-dimethyloctane-2,6-diamine
SMILESCCC(CCC(Cl)C(C)NF)N(C)C
InChIInChI=1S/C10H22ClFN2/c1-5-9(14(3)4)6-7-10(11)8(2)13-12/h8-10,13H,5-7H2,1-4H3
InChIKeyNPOZBASPALZHEF-UHFFFAOYSA-N
XLogP2.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.75
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-N-fluoro-6-N,6-N-dimethyloctane-2,6-diamine?
The IUPAC name of 3-chloro-2-N-fluoro-6-N,6-N-dimethyloctane-2,6-diamine (CID 87970672) is 3-chloro-2-N-fluoro-6-N,6-N-dimethyloctane-2,6-diamine.
What is the SMILES notation for 3-chloro-2-N-fluoro-6-N,6-N-dimethyloctane-2,6-diamine?
The canonical SMILES for 3-chloro-2-N-fluoro-6-N,6-N-dimethyloctane-2,6-diamine is CCC(CCC(Cl)C(C)NF)N(C)C.
What is the InChIKey of 3-chloro-2-N-fluoro-6-N,6-N-dimethyloctane-2,6-diamine?
The InChIKey is NPOZBASPALZHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22ClFN2/c1-5-9(14(3)4)6-7-10(11)8(2)13-12/h8-10,13H,5-7H2,1-4H3.
What are the key properties of 3-chloro-2-N-fluoro-6-N,6-N-dimethyloctane-2,6-diamine?
3-chloro-2-N-fluoro-6-N,6-N-dimethyloctane-2,6-diamine has a molecular weight of 224.75 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-N-fluoro-6-N,6-N-dimethyloctane-2,6-diamine is sourced from PubChem (CID 87970672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).