1-[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]-N-methylmethanamine

C13H17FN4 — CID 114689850

IUPAC1-[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]-N-methylmethanamine
SMILESCCCn1nncc1-c1ccc(CNC)cc1F
InChIInChI=1S/C13H17FN4/c1-3-6-18-13(9-16-17-18)11-5-4-10(8-15-2)7-12(11)14/h4-5,7,9,15H,3,6,8H2,1-2H3
InChIKeyLGFRXHNMDDJXLY-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.21
Rot. Bonds5

About 1-[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]-N-methylmethanamine

1-[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]-N-methylmethanamine (PubChem CID 114689850) has the molecular formula C13H17FN4 and a molecular weight of 248.30 g/mol. Its IUPAC name is 1-[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]-N-methylmethanamine
PubChem CID114689850
Molecular FormulaC13H17FN4
Molecular Weight248.30 g/mol
Exact Mass248.14
IUPAC Name1-[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]-N-methylmethanamine
SMILESCCCn1nncc1-c1ccc(CNC)cc1F
InChIInChI=1S/C13H17FN4/c1-3-6-18-13(9-16-17-18)11-5-4-10(8-15-2)7-12(11)14/h4-5,7,9,15H,3,6,8H2,1-2H3
InChIKeyLGFRXHNMDDJXLY-UHFFFAOYSA-N
XLogP2.21
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]methyl]propan-1-amine
CID 114689873
N-[[3-methyl-4-(3-propyltriazol-4-yl)phenyl]methyl]propan-1-amine
CID 114689849
N-[[4-methyl-3-(3-propyltriazol-4-yl)phenyl]methyl]propan-2-amine
CID 105409562
N-[[2-fluoro-5-(3-propyltriazol-4-yl)phenyl]methyl]ethanamine
CID 114689894
2-(3,4-difluorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)ethanamine
CID 105038787
1-[3-fluoro-4-(4-fluorophenyl)phenyl]-N-methylmethanamine
CID 81447035
1-[3-fluoro-4-(2,4,6-trifluorophenyl)phenyl]-N-methylmethanamine
CID 81447979
N-[[3-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine
CID 81447351
5-fluoro-4-(3-propyltriazol-4-yl)pyrimidin-2-amine
CID 114691134
1-[4-(2,4-dimethylphenyl)-3-fluorophenyl]-N-methylmethanamine
CID 81446952
4-(3-propyltriazol-4-yl)aniline
CID 82205210
[3-fluoro-4-(5-methyl-1-propylpyrazol-4-yl)phenyl]methanamine
CID 81440629

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]-N-methylmethanamine (CID 114689850) is 1-[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]-N-methylmethanamine is CCCn1nncc1-c1ccc(CNC)cc1F.
What is the InChIKey of 1-[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]-N-methylmethanamine?
The InChIKey is LGFRXHNMDDJXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4/c1-3-6-18-13(9-16-17-18)11-5-4-10(8-15-2)7-12(11)14/h4-5,7,9,15H,3,6,8H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]-N-methylmethanamine?
1-[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]-N-methylmethanamine has a molecular weight of 248.30 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 114689850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).