2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetonitrile

C6H5F4N — CID 28820245

IUPAC2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetonitrile
SMILESN#CC[C@H]1CC(F)(F)C1(F)F
InChIInChI=1S/C6H5F4N/c7-5(8)3-4(1-2-11)6(5,9)10/h4H,1,3H2/t4-/m0/s1
InChIKeyBJHVLMUITSVYQT-BYPYZUCNSA-N
MW167.10 g/mol
LogP2.19
Rot. Bonds1

About 2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetonitrile

2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetonitrile (PubChem CID 28820245) has the molecular formula C6H5F4N and a molecular weight of 167.10 g/mol. Its IUPAC name is 2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetonitrile.

Molecular Properties

Compound Name2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetonitrile
PubChem CID28820245
Molecular FormulaC6H5F4N
Molecular Weight167.10 g/mol
Exact Mass167.04
IUPAC Name2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetonitrile
SMILESN#CC[C@H]1CC(F)(F)C1(F)F
InChIInChI=1S/C6H5F4N/c7-5(8)3-4(1-2-11)6(5,9)10/h4H,1,3H2/t4-/m0/s1
InChIKeyBJHVLMUITSVYQT-BYPYZUCNSA-N
XLogP2.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.10
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetonitrile?
The IUPAC name of 2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetonitrile (CID 28820245) is 2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetonitrile.
What is the SMILES notation for 2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetonitrile?
The canonical SMILES for 2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetonitrile is N#CC[C@H]1CC(F)(F)C1(F)F.
What is the InChIKey of 2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetonitrile?
The InChIKey is BJHVLMUITSVYQT-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H5F4N/c7-5(8)3-4(1-2-11)6(5,9)10/h4H,1,3H2/t4-/m0/s1.
What are the key properties of 2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetonitrile?
2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetonitrile has a molecular weight of 167.10 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetonitrile is sourced from PubChem (CID 28820245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).