2-fluoro-3,3-dimethyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butan-1-amine

C13H25FN4 — CID 112566658

IUPAC2-fluoro-3,3-dimethyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butan-1-amine
SMILESCC(C)Cn1ncnc1CC(F)(CN)C(C)(C)C
InChIInChI=1S/C13H25FN4/c1-10(2)7-18-11(16-9-17-18)6-13(14,8-15)12(3,4)5/h9-10H,6-8,15H2,1-5H3
InChIKeyVARSBSJYJYDFKQ-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.19
Rot. Bonds5

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

2-fluoro-3,3-dimethyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butan-1-amine (PubChem CID 112566658) has the molecular formula C13H25FN4 and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-fluoro-3,3-dimethyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butan-1-amine.

Molecular Properties

Compound Name2-fluoro-3,3-dimethyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butan-1-amine
PubChem CID112566658
Molecular FormulaC13H25FN4
Molecular Weight256.37 g/mol
Exact Mass256.21
IUPAC Name2-fluoro-3,3-dimethyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butan-1-amine
SMILESCC(C)Cn1ncnc1CC(F)(CN)C(C)(C)C
InChIInChI=1S/C13H25FN4/c1-10(2)7-18-11(16-9-17-18)6-13(14,8-15)12(3,4)5/h9-10H,6-8,15H2,1-5H3
InChIKeyVARSBSJYJYDFKQ-UHFFFAOYSA-N
XLogP2.19
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-3,3-dimethyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S)-2,2-diethylcyclopropyl]-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 164629936
3-Decan-3-yl-1-(2-fluoroethyl)-1,2,4-triazole
CID 69050322
2-[4,4,4-Trifluoro-1-[3-(2-methylbutan-2-yl)-1,2,4-triazol-1-yl]butan-2-yl]propanedinitrile
CID 87605443
2-[2-(2-Fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-imine
CID 123905502
1-(Difluoromethyl)-3-[3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]-2,3-dimethylbutyl]-5-(2,3-dimethylbutan-2-yl)-1,2,4-triazole
CID 167005858
Ethane;6-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane
CID 168205186
4-[[1-(2,2,2-Trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine
CID 170069604
6-[[1-(2,2,2-Trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane
CID 170784706
4,4,4-trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-N-propylbutan-2-amine
CID 65603459
4,4,4-Trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine
CID 65606062
4,4,4-trifluoro-N-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine
CID 65606264
N-ethyl-4,4,4-trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine
CID 65606469

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3,3-dimethyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butan-1-amine?
The IUPAC name of 2-fluoro-3,3-dimethyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butan-1-amine (CID 112566658) is 2-fluoro-3,3-dimethyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butan-1-amine.
What is the SMILES notation for 2-fluoro-3,3-dimethyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butan-1-amine?
The canonical SMILES for 2-fluoro-3,3-dimethyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butan-1-amine is CC(C)Cn1ncnc1CC(F)(CN)C(C)(C)C.
What is the InChIKey of 2-fluoro-3,3-dimethyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butan-1-amine?
The InChIKey is VARSBSJYJYDFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FN4/c1-10(2)7-18-11(16-9-17-18)6-13(14,8-15)12(3,4)5/h9-10H,6-8,15H2,1-5H3.
What are the key properties of 2-fluoro-3,3-dimethyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butan-1-amine?
2-fluoro-3,3-dimethyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butan-1-amine has a molecular weight of 256.37 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3,3-dimethyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]butan-1-amine is sourced from PubChem (CID 112566658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).