N-[(1S,3R)-3-cyanocyclopentyl]-3,3-difluorobutanamide

C10H14F2N2O — CID 164634296

IUPACN-[(1S,3R)-3-cyanocyclopentyl]-3,3-difluorobutanamide
SMILESCC(F)(F)CC(=O)N[C@H]1CC[C@@H](C#N)C1
InChIInChI=1S/C10H14F2N2O/c1-10(11,12)5-9(15)14-8-3-2-7(4-8)6-13/h7-8H,2-5H2,1H3,(H,14,15)/t7-,8+/m1/s1
InChIKeyUKLPTPLJXLSPLJ-SFYZADRCSA-N
MW216.23 g/mol
LogP1.84
Rot. Bonds3

About N-[(1S,3R)-3-cyanocyclopentyl]-3,3-difluorobutanamide

N-[(1S,3R)-3-cyanocyclopentyl]-3,3-difluorobutanamide (PubChem CID 164634296) has the molecular formula C10H14F2N2O and a molecular weight of 216.23 g/mol. Its IUPAC name is N-[(1S,3R)-3-cyanocyclopentyl]-3,3-difluorobutanamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-cyanocyclopentyl]-3,3-difluorobutanamide
PubChem CID164634296
Molecular FormulaC10H14F2N2O
Molecular Weight216.23 g/mol
Exact Mass216.11
IUPAC NameN-[(1S,3R)-3-cyanocyclopentyl]-3,3-difluorobutanamide
SMILESCC(F)(F)CC(=O)N[C@H]1CC[C@@H](C#N)C1
InChIInChI=1S/C10H14F2N2O/c1-10(11,12)5-9(15)14-8-3-2-7(4-8)6-13/h7-8H,2-5H2,1H3,(H,14,15)/t7-,8+/m1/s1
InChIKeyUKLPTPLJXLSPLJ-SFYZADRCSA-N
XLogP1.84
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-cyanocyclopentyl]-3,3-difluorobutanamide?
The IUPAC name of N-[(1S,3R)-3-cyanocyclopentyl]-3,3-difluorobutanamide (CID 164634296) is N-[(1S,3R)-3-cyanocyclopentyl]-3,3-difluorobutanamide.
What is the SMILES notation for N-[(1S,3R)-3-cyanocyclopentyl]-3,3-difluorobutanamide?
The canonical SMILES for N-[(1S,3R)-3-cyanocyclopentyl]-3,3-difluorobutanamide is CC(F)(F)CC(=O)N[C@H]1CC[C@@H](C#N)C1.
What is the InChIKey of N-[(1S,3R)-3-cyanocyclopentyl]-3,3-difluorobutanamide?
The InChIKey is UKLPTPLJXLSPLJ-SFYZADRCSA-N. The full InChI is InChI=1S/C10H14F2N2O/c1-10(11,12)5-9(15)14-8-3-2-7(4-8)6-13/h7-8H,2-5H2,1H3,(H,14,15)/t7-,8+/m1/s1.
What are the key properties of N-[(1S,3R)-3-cyanocyclopentyl]-3,3-difluorobutanamide?
N-[(1S,3R)-3-cyanocyclopentyl]-3,3-difluorobutanamide has a molecular weight of 216.23 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-cyanocyclopentyl]-3,3-difluorobutanamide is sourced from PubChem (CID 164634296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).