6,6-bis(difluoroamino)heptanenitrile

C7H11F4N3 — CID 23234905

IUPAC6,6-bis(difluoroamino)heptanenitrile
SMILESCC(CCCCC#N)(N(F)F)N(F)F
InChIInChI=1S/C7H11F4N3/c1-7(13(8)9,14(10)11)5-3-2-4-6-12/h2-5H2,1H3
InChIKeyUSCSDKGZCROGHY-UHFFFAOYSA-N
MW213.18 g/mol
LogP2.93
Rot. Bonds6

About 6,6-bis(difluoroamino)heptanenitrile

6,6-bis(difluoroamino)heptanenitrile (PubChem CID 23234905) has the molecular formula C7H11F4N3 and a molecular weight of 213.18 g/mol. Its IUPAC name is 6,6-bis(difluoroamino)heptanenitrile.

Molecular Properties

Compound Name6,6-bis(difluoroamino)heptanenitrile
PubChem CID23234905
Molecular FormulaC7H11F4N3
Molecular Weight213.18 g/mol
Exact Mass213.09
IUPAC Name6,6-bis(difluoroamino)heptanenitrile
SMILESCC(CCCCC#N)(N(F)F)N(F)F
InChIInChI=1S/C7H11F4N3/c1-7(13(8)9,14(10)11)5-3-2-4-6-12/h2-5H2,1H3
InChIKeyUSCSDKGZCROGHY-UHFFFAOYSA-N
XLogP2.93
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.18
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 6,6-bis(difluoroamino)heptanenitrile 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 6,6-bis(difluoroamino)heptanenitrile?
The IUPAC name of 6,6-bis(difluoroamino)heptanenitrile (CID 23234905) is 6,6-bis(difluoroamino)heptanenitrile.
What is the SMILES notation for 6,6-bis(difluoroamino)heptanenitrile?
The canonical SMILES for 6,6-bis(difluoroamino)heptanenitrile is CC(CCCCC#N)(N(F)F)N(F)F.
What is the InChIKey of 6,6-bis(difluoroamino)heptanenitrile?
The InChIKey is USCSDKGZCROGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F4N3/c1-7(13(8)9,14(10)11)5-3-2-4-6-12/h2-5H2,1H3.
What are the key properties of 6,6-bis(difluoroamino)heptanenitrile?
6,6-bis(difluoroamino)heptanenitrile has a molecular weight of 213.18 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-bis(difluoroamino)heptanenitrile is sourced from PubChem (CID 23234905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).