4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine

C6H6F7N — CID 175197164

IUPAC4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine
SMILESC=CC(N)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F7N/c1-2-3(14)4(7,8)5(9,10)6(11,12)13/h2-3H,1,14H2
InChIKeyNJMNAPSWDIYCKB-UHFFFAOYSA-N
MW225.11 g/mol
LogP2.33
Rot. Bonds3

About 4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine

4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine (PubChem CID 175197164) has the molecular formula C6H6F7N and a molecular weight of 225.11 g/mol. Its IUPAC name is 4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine.

Molecular Properties

Compound Name4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine
PubChem CID175197164
Molecular FormulaC6H6F7N
Molecular Weight225.11 g/mol
Exact Mass225.04
IUPAC Name4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine
SMILESC=CC(N)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F7N/c1-2-3(14)4(7,8)5(9,10)6(11,12)13/h2-3H,1,14H2
InChIKeyNJMNAPSWDIYCKB-UHFFFAOYSA-N
XLogP2.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.11
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine?
The IUPAC name of 4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine (CID 175197164) is 4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine.
What is the SMILES notation for 4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine?
The canonical SMILES for 4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine is C=CC(N)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine?
The InChIKey is NJMNAPSWDIYCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F7N/c1-2-3(14)4(7,8)5(9,10)6(11,12)13/h2-3H,1,14H2.
What are the key properties of 4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine?
4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine has a molecular weight of 225.11 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,6-heptafluorohex-1-en-3-amine is sourced from PubChem (CID 175197164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).