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

C12H23FN4 — CID 112566647

IUPAC2-fluoro-3,3-dimethyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
SMILESCCCn1ncnc1CC(F)(CN)C(C)(C)C
InChIInChI=1S/C12H23FN4/c1-5-6-17-10(15-9-16-17)7-12(13,8-14)11(2,3)4/h9H,5-8,14H2,1-4H3
InChIKeyDVQJGWFJGQUJTI-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.94
Rot. Bonds5

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

2-fluoro-3,3-dimethyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine (PubChem CID 112566647) has the molecular formula C12H23FN4 and a molecular weight of 242.34 g/mol. Its IUPAC name is 2-fluoro-3,3-dimethyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name2-fluoro-3,3-dimethyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
PubChem CID112566647
Molecular FormulaC12H23FN4
Molecular Weight242.34 g/mol
Exact Mass242.19
IUPAC Name2-fluoro-3,3-dimethyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
SMILESCCCn1ncnc1CC(F)(CN)C(C)(C)C
InChIInChI=1S/C12H23FN4/c1-5-6-17-10(15-9-16-17)7-12(13,8-14)11(2,3)4/h9H,5-8,14H2,1-4H3
InChIKeyDVQJGWFJGQUJTI-UHFFFAOYSA-N
XLogP1.94
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

1-[(1S)-2,2-diethylcyclopropyl]-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 164629936
1,3-Dimethyl-5-(3,3,4-trifluoro-2,4-dimethylpentan-2-yl)-1,2,4-triazole
CID 144041880
2-[2-(2-Fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 84660608
[2-(3-Fluoro-3-methylbutyl)-1,2,4-triazol-3-yl]methanamine
CID 84660610
3-[2-(2-Fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-amine
CID 84669519
2-[2-(3-Fluoro-3-methylbutyl)-1,2,4-triazol-3-yl]ethanamine
CID 84669520
4,4,4-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine
CID 103312073
4,4,4-Trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine
CID 103312080
4,4,4-trifluoro-N-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine
CID 103312081
4,4,4-Trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-(trifluoromethyl)butan-2-amine
CID 103312086
1-(2-Ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
CID 103312094
N-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
CID 103312096

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3,3-dimethyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine?
The IUPAC name of 2-fluoro-3,3-dimethyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine (CID 112566647) is 2-fluoro-3,3-dimethyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine.
What is the SMILES notation for 2-fluoro-3,3-dimethyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine?
The canonical SMILES for 2-fluoro-3,3-dimethyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine is CCCn1ncnc1CC(F)(CN)C(C)(C)C.
What is the InChIKey of 2-fluoro-3,3-dimethyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine?
The InChIKey is DVQJGWFJGQUJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FN4/c1-5-6-17-10(15-9-16-17)7-12(13,8-14)11(2,3)4/h9H,5-8,14H2,1-4H3.
What are the key properties of 2-fluoro-3,3-dimethyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine?
2-fluoro-3,3-dimethyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine has a molecular weight of 242.34 g/mol, XLogP of 1.94, 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-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine is sourced from PubChem (CID 112566647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).