N-chloro-3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutan-1-amine

C6H6ClF2N3S — CID 139525416

IUPACN-chloro-3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutan-1-amine
SMILESFC1(F)CC(NCl)(c2nncs2)C1
InChIInChI=1S/C6H6ClF2N3S/c7-12-5(1-6(8,9)2-5)4-11-10-3-13-4/h3,12H,1-2H2
InChIKeyYURKNKHBNRYFAY-UHFFFAOYSA-N
MW225.65 g/mol
LogP1.91
Rot. Bonds2

About N-chloro-3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutan-1-amine

N-chloro-3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutan-1-amine (PubChem CID 139525416) has the molecular formula C6H6ClF2N3S and a molecular weight of 225.65 g/mol. Its IUPAC name is N-chloro-3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutan-1-amine.

Molecular Properties

Compound NameN-chloro-3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutan-1-amine
PubChem CID139525416
Molecular FormulaC6H6ClF2N3S
Molecular Weight225.65 g/mol
Exact Mass224.99
IUPAC NameN-chloro-3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutan-1-amine
SMILESFC1(F)CC(NCl)(c2nncs2)C1
InChIInChI=1S/C6H6ClF2N3S/c7-12-5(1-6(8,9)2-5)4-11-10-3-13-4/h3,12H,1-2H2
InChIKeyYURKNKHBNRYFAY-UHFFFAOYSA-N
XLogP1.91
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.65
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-chloro-3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutan-1-amine?
The IUPAC name of N-chloro-3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutan-1-amine (CID 139525416) is N-chloro-3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutan-1-amine.
What is the SMILES notation for N-chloro-3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutan-1-amine?
The canonical SMILES for N-chloro-3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutan-1-amine is FC1(F)CC(NCl)(c2nncs2)C1.
What is the InChIKey of N-chloro-3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutan-1-amine?
The InChIKey is YURKNKHBNRYFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF2N3S/c7-12-5(1-6(8,9)2-5)4-11-10-3-13-4/h3,12H,1-2H2.
What are the key properties of N-chloro-3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutan-1-amine?
N-chloro-3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutan-1-amine has a molecular weight of 225.65 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-3,3-difluoro-1-(1,3,4-thiadiazol-2-yl)cyclobutan-1-amine is sourced from PubChem (CID 139525416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).