3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine

C8H12F2N4 — CID 77301904

IUPAC3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine
SMILESNC1CC(n2cnnc2)CC(F)(F)C1
InChIInChI=1S/C8H12F2N4/c9-8(10)2-6(11)1-7(3-8)14-4-12-13-5-14/h4-7H,1-3,11H2
InChIKeyFINKQDANJZZBIH-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.97
Rot. Bonds1

About 3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine

3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine (PubChem CID 77301904) has the molecular formula C8H12F2N4 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine.

Molecular Properties

Compound Name3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine
PubChem CID77301904
Molecular FormulaC8H12F2N4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Name3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine
SMILESNC1CC(n2cnnc2)CC(F)(F)C1
InChIInChI=1S/C8H12F2N4/c9-8(10)2-6(11)1-7(3-8)14-4-12-13-5-14/h4-7H,1-3,11H2
InChIKeyFINKQDANJZZBIH-UHFFFAOYSA-N
XLogP0.97
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine?
The IUPAC name of 3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine (CID 77301904) is 3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine.
What is the SMILES notation for 3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine?
The canonical SMILES for 3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine is NC1CC(n2cnnc2)CC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine?
The InChIKey is FINKQDANJZZBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N4/c9-8(10)2-6(11)1-7(3-8)14-4-12-13-5-14/h4-7H,1-3,11H2.
What are the key properties of 3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine?
3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine has a molecular weight of 202.21 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-5-(1,2,4-triazol-4-yl)cyclohexan-1-amine is sourced from PubChem (CID 77301904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).