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

C12H23FN4 — CID 112566649

IUPAC2-fluoro-3,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butan-1-amine
SMILESCC(C)n1ncnc1CC(F)(CN)C(C)(C)C
InChIInChI=1S/C12H23FN4/c1-9(2)17-10(15-8-16-17)6-12(13,7-14)11(3,4)5/h8-9H,6-7,14H2,1-5H3
InChIKeyIEEBDSHXHVWCFN-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.11
Rot. Bonds4

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

2-fluoro-3,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butan-1-amine (PubChem CID 112566649) 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-propan-2-yl-1,2,4-triazol-3-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name2-fluoro-3,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butan-1-amine
PubChem CID112566649
Molecular FormulaC12H23FN4
Molecular Weight242.34 g/mol
Exact Mass242.19
IUPAC Name2-fluoro-3,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butan-1-amine
SMILESCC(C)n1ncnc1CC(F)(CN)C(C)(C)C
InChIInChI=1S/C12H23FN4/c1-9(2)17-10(15-8-16-17)6-12(13,7-14)11(3,4)5/h8-9H,6-7,14H2,1-5H3
InChIKeyIEEBDSHXHVWCFN-UHFFFAOYSA-N
XLogP2.11
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-3,3-dimethyl-2-[(2-propan-2-yl-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
N-ethyl-4,4,4-trifluoro-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 65603457
4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-N-propylbutan-2-amine
CID 65603458
4,4,4-trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-N-propylbutan-2-amine
CID 65603459
1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-N-propylbutan-2-amine
CID 65603656
4,4,4-trifluoro-N-propyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 65603657
4,4,4-Trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine
CID 65605867
4,4,4-Trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine
CID 65606062
1-(2-Ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluorobutan-2-amine
CID 65606063
4,4,4-Trifluoro-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 65606064
4,4,4-trifluoro-N-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-amine
CID 65606065
4,4,4-trifluoro-N-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine
CID 65606264

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butan-1-amine?
The IUPAC name of 2-fluoro-3,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butan-1-amine (CID 112566649) is 2-fluoro-3,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butan-1-amine.
What is the SMILES notation for 2-fluoro-3,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butan-1-amine?
The canonical SMILES for 2-fluoro-3,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butan-1-amine is CC(C)n1ncnc1CC(F)(CN)C(C)(C)C.
What is the InChIKey of 2-fluoro-3,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butan-1-amine?
The InChIKey is IEEBDSHXHVWCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FN4/c1-9(2)17-10(15-8-16-17)6-12(13,7-14)11(3,4)5/h8-9H,6-7,14H2,1-5H3.
What are the key properties of 2-fluoro-3,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butan-1-amine?
2-fluoro-3,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butan-1-amine has a molecular weight of 242.34 g/mol, XLogP of 2.11, 4 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-propan-2-yl-1,2,4-triazol-3-yl)methyl]butan-1-amine is sourced from PubChem (CID 112566649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).