1-(3,3-difluorocyclobutyl)-5-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole

C13H19F2N3 — CID 170941616

IUPAC1-(3,3-difluorocyclobutyl)-5-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole
SMILESCC(C)C1CCc2c(nnn2C2CC(F)(F)C2)C1
InChIInChI=1S/C13H19F2N3/c1-8(2)9-3-4-12-11(5-9)16-17-18(12)10-6-13(14,15)7-10/h8-10H,3-7H2,1-2H3
InChIKeySOWSSJNFHCTHHS-UHFFFAOYSA-N
MW255.31 g/mol
LogP3.01
Rot. Bonds2

About 1-(3,3-difluorocyclobutyl)-5-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole

1-(3,3-difluorocyclobutyl)-5-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole (PubChem CID 170941616) has the molecular formula C13H19F2N3 and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-(3,3-difluorocyclobutyl)-5-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole.

Molecular Properties

Compound Name1-(3,3-difluorocyclobutyl)-5-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole
PubChem CID170941616
Molecular FormulaC13H19F2N3
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name1-(3,3-difluorocyclobutyl)-5-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole
SMILESCC(C)C1CCc2c(nnn2C2CC(F)(F)C2)C1
InChIInChI=1S/C13H19F2N3/c1-8(2)9-3-4-12-11(5-9)16-17-18(12)10-6-13(14,15)7-10/h8-10H,3-7H2,1-2H3
InChIKeySOWSSJNFHCTHHS-UHFFFAOYSA-N
XLogP3.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorocyclobutyl)-5-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole?
The IUPAC name of 1-(3,3-difluorocyclobutyl)-5-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole (CID 170941616) is 1-(3,3-difluorocyclobutyl)-5-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole.
What is the SMILES notation for 1-(3,3-difluorocyclobutyl)-5-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole?
The canonical SMILES for 1-(3,3-difluorocyclobutyl)-5-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole is CC(C)C1CCc2c(nnn2C2CC(F)(F)C2)C1.
What is the InChIKey of 1-(3,3-difluorocyclobutyl)-5-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole?
The InChIKey is SOWSSJNFHCTHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3/c1-8(2)9-3-4-12-11(5-9)16-17-18(12)10-6-13(14,15)7-10/h8-10H,3-7H2,1-2H3.
What are the key properties of 1-(3,3-difluorocyclobutyl)-5-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole?
1-(3,3-difluorocyclobutyl)-5-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole has a molecular weight of 255.31 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclobutyl)-5-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole is sourced from PubChem (CID 170941616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).