3,3,4,4,5,5,6,6,6-nonafluoro-1-nitrohexan-2-amine

C6H5F9N2O2 — CID 3858843

IUPAC3,3,4,4,5,5,6,6,6-nonafluoro-1-nitrohexan-2-amine
SMILESNC(C[N+](=O)[O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F9N2O2/c7-3(8,2(16)1-17(18)19)4(9,10)5(11,12)6(13,14)15/h2H,1,16H2
InChIKeyVUUHRNJMJYYARH-UHFFFAOYSA-N
MW308.10 g/mol
LogP2.06
Rot. Bonds5

About 3,3,4,4,5,5,6,6,6-nonafluoro-1-nitrohexan-2-amine

3,3,4,4,5,5,6,6,6-nonafluoro-1-nitrohexan-2-amine (PubChem CID 3858843) has the molecular formula C6H5F9N2O2 and a molecular weight of 308.10 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,6-nonafluoro-1-nitrohexan-2-amine.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,6-nonafluoro-1-nitrohexan-2-amine
PubChem CID3858843
Molecular FormulaC6H5F9N2O2
Molecular Weight308.10 g/mol
Exact Mass308.02
IUPAC Name3,3,4,4,5,5,6,6,6-nonafluoro-1-nitrohexan-2-amine
SMILESNC(C[N+](=O)[O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F9N2O2/c7-3(8,2(16)1-17(18)19)4(9,10)5(11,12)6(13,14)15/h2H,1,16H2
InChIKeyVUUHRNJMJYYARH-UHFFFAOYSA-N
XLogP2.06
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.10
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluoro-1-nitrohexan-2-amine?
The IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluoro-1-nitrohexan-2-amine (CID 3858843) is 3,3,4,4,5,5,6,6,6-nonafluoro-1-nitrohexan-2-amine.
What is the SMILES notation for 3,3,4,4,5,5,6,6,6-nonafluoro-1-nitrohexan-2-amine?
The canonical SMILES for 3,3,4,4,5,5,6,6,6-nonafluoro-1-nitrohexan-2-amine is NC(C[N+](=O)[O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,6-nonafluoro-1-nitrohexan-2-amine?
The InChIKey is VUUHRNJMJYYARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F9N2O2/c7-3(8,2(16)1-17(18)19)4(9,10)5(11,12)6(13,14)15/h2H,1,16H2.
What are the key properties of 3,3,4,4,5,5,6,6,6-nonafluoro-1-nitrohexan-2-amine?
3,3,4,4,5,5,6,6,6-nonafluoro-1-nitrohexan-2-amine has a molecular weight of 308.10 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,6-nonafluoro-1-nitrohexan-2-amine is sourced from PubChem (CID 3858843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).