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

C11H16F2N2O — CID 115407140

IUPAC1-cyano-N-(2,2-difluoroethyl)cycloheptane-1-carboxamide
SMILESN#CC1(C(=O)NCC(F)F)CCCCCC1
InChIInChI=1S/C11H16F2N2O/c12-9(13)7-15-10(16)11(8-14)5-3-1-2-4-6-11/h9H,1-7H2,(H,15,16)
InChIKeyMKAMCIOJFNJKMS-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.23
Rot. Bonds3

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

1-cyano-N-(2,2-difluoroethyl)cycloheptane-1-carboxamide (PubChem CID 115407140) has the molecular formula C11H16F2N2O and a molecular weight of 230.26 g/mol. Its IUPAC name is 1-cyano-N-(2,2-difluoroethyl)cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-(2,2-difluoroethyl)cycloheptane-1-carboxamide
PubChem CID115407140
Molecular FormulaC11H16F2N2O
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name1-cyano-N-(2,2-difluoroethyl)cycloheptane-1-carboxamide
SMILESN#CC1(C(=O)NCC(F)F)CCCCCC1
InChIInChI=1S/C11H16F2N2O/c12-9(13)7-15-10(16)11(8-14)5-3-1-2-4-6-11/h9H,1-7H2,(H,15,16)
InChIKeyMKAMCIOJFNJKMS-UHFFFAOYSA-N
XLogP2.23
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(2,2-difluoroethyl)cycloheptane-1-carboxamide?
The IUPAC name of 1-cyano-N-(2,2-difluoroethyl)cycloheptane-1-carboxamide (CID 115407140) is 1-cyano-N-(2,2-difluoroethyl)cycloheptane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-(2,2-difluoroethyl)cycloheptane-1-carboxamide?
The canonical SMILES for 1-cyano-N-(2,2-difluoroethyl)cycloheptane-1-carboxamide is N#CC1(C(=O)NCC(F)F)CCCCCC1.
What is the InChIKey of 1-cyano-N-(2,2-difluoroethyl)cycloheptane-1-carboxamide?
The InChIKey is MKAMCIOJFNJKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O/c12-9(13)7-15-10(16)11(8-14)5-3-1-2-4-6-11/h9H,1-7H2,(H,15,16).
What are the key properties of 1-cyano-N-(2,2-difluoroethyl)cycloheptane-1-carboxamide?
1-cyano-N-(2,2-difluoroethyl)cycloheptane-1-carboxamide has a molecular weight of 230.26 g/mol, XLogP of 2.23, 3 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-difluoroethyl)cycloheptane-1-carboxamide is sourced from PubChem (CID 115407140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).