1-cyano-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide

C13H20F2N2O2 — CID 107479522

IUPAC1-cyano-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide
SMILESN#CC1(C(=O)N(CCO)CC(F)F)CCCCCC1
InChIInChI=1S/C13H20F2N2O2/c14-11(15)9-17(7-8-18)12(19)13(10-16)5-3-1-2-4-6-13/h11,18H,1-9H2
InChIKeyPQLSSWQNZVMCKR-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.94
Rot. Bonds5

About 1-cyano-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide

1-cyano-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide (PubChem CID 107479522) has the molecular formula C13H20F2N2O2 and a molecular weight of 274.31 g/mol. Its IUPAC name is 1-cyano-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide
PubChem CID107479522
Molecular FormulaC13H20F2N2O2
Molecular Weight274.31 g/mol
Exact Mass274.15
IUPAC Name1-cyano-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide
SMILESN#CC1(C(=O)N(CCO)CC(F)F)CCCCCC1
InChIInChI=1S/C13H20F2N2O2/c14-11(15)9-17(7-8-18)12(19)13(10-16)5-3-1-2-4-6-13/h11,18H,1-9H2
InChIKeyPQLSSWQNZVMCKR-UHFFFAOYSA-N
XLogP1.94
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide?
The IUPAC name of 1-cyano-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide (CID 107479522) is 1-cyano-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide?
The canonical SMILES for 1-cyano-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide is N#CC1(C(=O)N(CCO)CC(F)F)CCCCCC1.
What is the InChIKey of 1-cyano-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide?
The InChIKey is PQLSSWQNZVMCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O2/c14-11(15)9-17(7-8-18)12(19)13(10-16)5-3-1-2-4-6-13/h11,18H,1-9H2.
What are the key properties of 1-cyano-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide?
1-cyano-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide has a molecular weight of 274.31 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide is sourced from PubChem (CID 107479522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).