1-(3,3-difluorocyclobutyl)-4,5,6,7-tetrahydrobenzotriazol-5-amine

C10H14F2N4 — CID 169285846

IUPAC1-(3,3-difluorocyclobutyl)-4,5,6,7-tetrahydrobenzotriazol-5-amine
SMILESNC1CCc2c(nnn2C2CC(F)(F)C2)C1
InChIInChI=1S/C10H14F2N4/c11-10(12)4-7(5-10)16-9-2-1-6(13)3-8(9)14-15-16/h6-7H,1-5,13H2
InChIKeyNNSAUQAHZFOUDU-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.06
Rot. Bonds1

About 1-(3,3-difluorocyclobutyl)-4,5,6,7-tetrahydrobenzotriazol-5-amine

1-(3,3-difluorocyclobutyl)-4,5,6,7-tetrahydrobenzotriazol-5-amine (PubChem CID 169285846) has the molecular formula C10H14F2N4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 1-(3,3-difluorocyclobutyl)-4,5,6,7-tetrahydrobenzotriazol-5-amine.

Molecular Properties

Compound Name1-(3,3-difluorocyclobutyl)-4,5,6,7-tetrahydrobenzotriazol-5-amine
PubChem CID169285846
Molecular FormulaC10H14F2N4
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Name1-(3,3-difluorocyclobutyl)-4,5,6,7-tetrahydrobenzotriazol-5-amine
SMILESNC1CCc2c(nnn2C2CC(F)(F)C2)C1
InChIInChI=1S/C10H14F2N4/c11-10(12)4-7(5-10)16-9-2-1-6(13)3-8(9)14-15-16/h6-7H,1-5,13H2
InChIKeyNNSAUQAHZFOUDU-UHFFFAOYSA-N
XLogP1.06
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorocyclobutyl)-4,5,6,7-tetrahydrobenzotriazol-5-amine?
The IUPAC name of 1-(3,3-difluorocyclobutyl)-4,5,6,7-tetrahydrobenzotriazol-5-amine (CID 169285846) is 1-(3,3-difluorocyclobutyl)-4,5,6,7-tetrahydrobenzotriazol-5-amine.
What is the SMILES notation for 1-(3,3-difluorocyclobutyl)-4,5,6,7-tetrahydrobenzotriazol-5-amine?
The canonical SMILES for 1-(3,3-difluorocyclobutyl)-4,5,6,7-tetrahydrobenzotriazol-5-amine is NC1CCc2c(nnn2C2CC(F)(F)C2)C1.
What is the InChIKey of 1-(3,3-difluorocyclobutyl)-4,5,6,7-tetrahydrobenzotriazol-5-amine?
The InChIKey is NNSAUQAHZFOUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N4/c11-10(12)4-7(5-10)16-9-2-1-6(13)3-8(9)14-15-16/h6-7H,1-5,13H2.
What are the key properties of 1-(3,3-difluorocyclobutyl)-4,5,6,7-tetrahydrobenzotriazol-5-amine?
1-(3,3-difluorocyclobutyl)-4,5,6,7-tetrahydrobenzotriazol-5-amine has a molecular weight of 228.25 g/mol, XLogP of 1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclobutyl)-4,5,6,7-tetrahydrobenzotriazol-5-amine is sourced from PubChem (CID 169285846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).