1-cyano-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide

C12H16F4N2O — CID 106292596

IUPAC1-cyano-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide
SMILESN#CC1(C(=O)NCC(F)(F)C(F)F)CCCCCC1
InChIInChI=1S/C12H16F4N2O/c13-9(14)12(15,16)8-18-10(19)11(7-17)5-3-1-2-4-6-11/h9H,1-6,8H2,(H,18,19)
InChIKeyFIDGRZPZZMOOMF-UHFFFAOYSA-N
MW280.26 g/mol
LogP2.87
Rot. Bonds4

About 1-cyano-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide

1-cyano-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide (PubChem CID 106292596) has the molecular formula C12H16F4N2O and a molecular weight of 280.26 g/mol. Its IUPAC name is 1-cyano-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide
PubChem CID106292596
Molecular FormulaC12H16F4N2O
Molecular Weight280.26 g/mol
Exact Mass280.12
IUPAC Name1-cyano-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide
SMILESN#CC1(C(=O)NCC(F)(F)C(F)F)CCCCCC1
InChIInChI=1S/C12H16F4N2O/c13-9(14)12(15,16)8-18-10(19)11(7-17)5-3-1-2-4-6-11/h9H,1-6,8H2,(H,18,19)
InChIKeyFIDGRZPZZMOOMF-UHFFFAOYSA-N
XLogP2.87
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide?
The IUPAC name of 1-cyano-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide (CID 106292596) is 1-cyano-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide?
The canonical SMILES for 1-cyano-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide is N#CC1(C(=O)NCC(F)(F)C(F)F)CCCCCC1.
What is the InChIKey of 1-cyano-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide?
The InChIKey is FIDGRZPZZMOOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4N2O/c13-9(14)12(15,16)8-18-10(19)11(7-17)5-3-1-2-4-6-11/h9H,1-6,8H2,(H,18,19).
What are the key properties of 1-cyano-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide?
1-cyano-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide has a molecular weight of 280.26 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(2,2,3,3-tetrafluoropropyl)cycloheptane-1-carboxamide is sourced from PubChem (CID 106292596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).