2-cyano-N,N-diethyl-2-fluorohept-4-ynamide

C12H17FN2O — CID 11458758

IUPAC2-cyano-N,N-diethyl-2-fluorohept-4-ynamide
SMILESCCC#CCC(F)(C#N)C(=O)N(CC)CC
InChIInChI=1S/C12H17FN2O/c1-4-7-8-9-12(13,10-14)11(16)15(5-2)6-3/h4-6,9H2,1-3H3
InChIKeyCBQQKTXAPULBSY-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.89
Rot. Bonds4

About 2-cyano-N,N-diethyl-2-fluorohept-4-ynamide

2-cyano-N,N-diethyl-2-fluorohept-4-ynamide (PubChem CID 11458758) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-cyano-N,N-diethyl-2-fluorohept-4-ynamide.

Molecular Properties

Compound Name2-cyano-N,N-diethyl-2-fluorohept-4-ynamide
PubChem CID11458758
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name2-cyano-N,N-diethyl-2-fluorohept-4-ynamide
SMILESCCC#CCC(F)(C#N)C(=O)N(CC)CC
InChIInChI=1S/C12H17FN2O/c1-4-7-8-9-12(13,10-14)11(16)15(5-2)6-3/h4-6,9H2,1-3H3
InChIKeyCBQQKTXAPULBSY-UHFFFAOYSA-N
XLogP1.89
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N,N-diethyl-2-fluorohept-4-ynamide?
The IUPAC name of 2-cyano-N,N-diethyl-2-fluorohept-4-ynamide (CID 11458758) is 2-cyano-N,N-diethyl-2-fluorohept-4-ynamide.
What is the SMILES notation for 2-cyano-N,N-diethyl-2-fluorohept-4-ynamide?
The canonical SMILES for 2-cyano-N,N-diethyl-2-fluorohept-4-ynamide is CCC#CCC(F)(C#N)C(=O)N(CC)CC.
What is the InChIKey of 2-cyano-N,N-diethyl-2-fluorohept-4-ynamide?
The InChIKey is CBQQKTXAPULBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O/c1-4-7-8-9-12(13,10-14)11(16)15(5-2)6-3/h4-6,9H2,1-3H3.
What are the key properties of 2-cyano-N,N-diethyl-2-fluorohept-4-ynamide?
2-cyano-N,N-diethyl-2-fluorohept-4-ynamide has a molecular weight of 224.28 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N,N-diethyl-2-fluorohept-4-ynamide is sourced from PubChem (CID 11458758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).