3-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine

C8H13FN4 — CID 112563968

IUPAC3-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine
SMILESCn1ncnc1CC1(F)CC(N)C1
InChIInChI=1S/C8H13FN4/c1-13-7(11-5-12-13)4-8(9)2-6(10)3-8/h5-6H,2-4,10H2,1H3
InChIKeyBXBJUWMMDOGKEC-UHFFFAOYSA-N
MW184.22 g/mol
LogP0.19
Rot. Bonds2

About 3-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine

3-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine (PubChem CID 112563968) has the molecular formula C8H13FN4 and a molecular weight of 184.22 g/mol. Its IUPAC name is 3-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine
PubChem CID112563968
Molecular FormulaC8H13FN4
Molecular Weight184.22 g/mol
Exact Mass184.11
IUPAC Name3-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine
SMILESCn1ncnc1CC1(F)CC(N)C1
InChIInChI=1S/C8H13FN4/c1-13-7(11-5-12-13)4-8(9)2-6(10)3-8/h5-6H,2-4,10H2,1H3
InChIKeyBXBJUWMMDOGKEC-UHFFFAOYSA-N
XLogP0.19
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine?
The IUPAC name of 3-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine (CID 112563968) is 3-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine.
What is the SMILES notation for 3-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine?
The canonical SMILES for 3-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine is Cn1ncnc1CC1(F)CC(N)C1.
What is the InChIKey of 3-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine?
The InChIKey is BXBJUWMMDOGKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN4/c1-13-7(11-5-12-13)4-8(9)2-6(10)3-8/h5-6H,2-4,10H2,1H3.
What are the key properties of 3-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine?
3-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine has a molecular weight of 184.22 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine is sourced from PubChem (CID 112563968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).