N-(3-cyanopentan-3-yl)-3,3-difluorocyclopentane-1-carboxamide

C12H18F2N2O — CID 114100750

IUPACN-(3-cyanopentan-3-yl)-3,3-difluorocyclopentane-1-carboxamide
SMILESCCC(C#N)(CC)NC(=O)C1CCC(F)(F)C1
InChIInChI=1S/C12H18F2N2O/c1-3-11(4-2,8-15)16-10(17)9-5-6-12(13,14)7-9/h9H,3-7H2,1-2H3,(H,16,17)
InChIKeyBHAYODGWMLNJGM-UHFFFAOYSA-N
MW244.28 g/mol
LogP2.62
Rot. Bonds4

About N-(3-cyanopentan-3-yl)-3,3-difluorocyclopentane-1-carboxamide

N-(3-cyanopentan-3-yl)-3,3-difluorocyclopentane-1-carboxamide (PubChem CID 114100750) has the molecular formula C12H18F2N2O and a molecular weight of 244.28 g/mol. Its IUPAC name is N-(3-cyanopentan-3-yl)-3,3-difluorocyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-(3-cyanopentan-3-yl)-3,3-difluorocyclopentane-1-carboxamide
PubChem CID114100750
Molecular FormulaC12H18F2N2O
Molecular Weight244.28 g/mol
Exact Mass244.14
IUPAC NameN-(3-cyanopentan-3-yl)-3,3-difluorocyclopentane-1-carboxamide
SMILESCCC(C#N)(CC)NC(=O)C1CCC(F)(F)C1
InChIInChI=1S/C12H18F2N2O/c1-3-11(4-2,8-15)16-10(17)9-5-6-12(13,14)7-9/h9H,3-7H2,1-2H3,(H,16,17)
InChIKeyBHAYODGWMLNJGM-UHFFFAOYSA-N
XLogP2.62
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanopentan-3-yl)-3,3-difluorocyclopentane-1-carboxamide?
The IUPAC name of N-(3-cyanopentan-3-yl)-3,3-difluorocyclopentane-1-carboxamide (CID 114100750) is N-(3-cyanopentan-3-yl)-3,3-difluorocyclopentane-1-carboxamide.
What is the SMILES notation for N-(3-cyanopentan-3-yl)-3,3-difluorocyclopentane-1-carboxamide?
The canonical SMILES for N-(3-cyanopentan-3-yl)-3,3-difluorocyclopentane-1-carboxamide is CCC(C#N)(CC)NC(=O)C1CCC(F)(F)C1.
What is the InChIKey of N-(3-cyanopentan-3-yl)-3,3-difluorocyclopentane-1-carboxamide?
The InChIKey is BHAYODGWMLNJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O/c1-3-11(4-2,8-15)16-10(17)9-5-6-12(13,14)7-9/h9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of N-(3-cyanopentan-3-yl)-3,3-difluorocyclopentane-1-carboxamide?
N-(3-cyanopentan-3-yl)-3,3-difluorocyclopentane-1-carboxamide has a molecular weight of 244.28 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanopentan-3-yl)-3,3-difluorocyclopentane-1-carboxamide is sourced from PubChem (CID 114100750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).