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

C11H21FN4 — CID 112566963

IUPAC2-fluoro-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butan-1-amine
SMILESCC(C)n1ncnc1CC(F)(CN)C(C)C
InChIInChI=1S/C11H21FN4/c1-8(2)11(12,6-13)5-10-14-7-15-16(10)9(3)4/h7-9H,5-6,13H2,1-4H3
InChIKeyQSOJJDFWNOXIKN-UHFFFAOYSA-N
MW228.31 g/mol
LogP1.72
Rot. Bonds5

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

2-fluoro-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butan-1-amine (PubChem CID 112566963) has the molecular formula C11H21FN4 and a molecular weight of 228.31 g/mol. Its IUPAC name is 2-fluoro-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name2-fluoro-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butan-1-amine
PubChem CID112566963
Molecular FormulaC11H21FN4
Molecular Weight228.31 g/mol
Exact Mass228.18
IUPAC Name2-fluoro-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butan-1-amine
SMILESCC(C)n1ncnc1CC(F)(CN)C(C)C
InChIInChI=1S/C11H21FN4/c1-8(2)11(12,6-13)5-10-14-7-15-16(10)9(3)4/h7-9H,5-6,13H2,1-4H3
InChIKeyQSOJJDFWNOXIKN-UHFFFAOYSA-N
XLogP1.72
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-(4-Isopropyl-4H-1,2,4-triazol-3-yl)piperidine dihydrochloride
CID 50988293
3-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
CID 62692577
3-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]piperidine
CID 50988291
(1S)-1-cyclohexyl-N-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-N-methylethanamine
CID 100709430
(1S)-1-cyclopentyl-N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 137992965
3-Decan-3-yl-1-(2-fluoroethyl)-1,2,4-triazole
CID 69050322
2-[2-(2-Fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-imine
CID 123905502
4-[1-(Difluoromethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine
CID 146389227
4-[[1-(2,2,2-Trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine
CID 170069604
(2R,4S)-4-fluoro-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 176650187
Ethane;1-propan-2-yl-4-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine
CID 176692230
4-(4-methyl-4H-1,2,4-triazol-3-yl)cyclohexan-1-amine
CID 62693871

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butan-1-amine?
The IUPAC name of 2-fluoro-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butan-1-amine (CID 112566963) is 2-fluoro-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butan-1-amine.
What is the SMILES notation for 2-fluoro-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butan-1-amine?
The canonical SMILES for 2-fluoro-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butan-1-amine is CC(C)n1ncnc1CC(F)(CN)C(C)C.
What is the InChIKey of 2-fluoro-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butan-1-amine?
The InChIKey is QSOJJDFWNOXIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FN4/c1-8(2)11(12,6-13)5-10-14-7-15-16(10)9(3)4/h7-9H,5-6,13H2,1-4H3.
What are the key properties of 2-fluoro-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butan-1-amine?
2-fluoro-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butan-1-amine has a molecular weight of 228.31 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butan-1-amine is sourced from PubChem (CID 112566963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).