N-[(3-bromo-2-fluorophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine

C14H18BrFN4 — CID 107953661

IUPACN-[(3-bromo-2-fluorophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
SMILESCCCn1nncc1C(NCC)c1cccc(Br)c1F
InChIInChI=1S/C14H18BrFN4/c1-3-8-20-12(9-18-19-20)14(17-4-2)10-6-5-7-11(15)13(10)16/h5-7,9,14,17H,3-4,8H2,1-2H3
InChIKeyUKKQVNYTJQZYBI-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.29
Rot. Bonds6

About N-[(3-bromo-2-fluorophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine

N-[(3-bromo-2-fluorophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine (PubChem CID 107953661) has the molecular formula C14H18BrFN4 and a molecular weight of 341.23 g/mol. Its IUPAC name is N-[(3-bromo-2-fluorophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2-fluorophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
PubChem CID107953661
Molecular FormulaC14H18BrFN4
Molecular Weight341.23 g/mol
Exact Mass340.07
IUPAC NameN-[(3-bromo-2-fluorophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
SMILESCCCn1nncc1C(NCC)c1cccc(Br)c1F
InChIInChI=1S/C14H18BrFN4/c1-3-8-20-12(9-18-19-20)14(17-4-2)10-6-5-7-11(15)13(10)16/h5-7,9,14,17H,3-4,8H2,1-2H3
InChIKeyUKKQVNYTJQZYBI-UHFFFAOYSA-N
XLogP3.29
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 114687035
N-[(2-fluoro-4-methylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038772
N-[(2-bromo-5-methoxyphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105182104
N-[(5-bromofuran-2-yl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038850
N-[(3-bromo-2-fluorophenyl)-(1,3-diethylpyrazol-5-yl)methyl]ethanamine
CID 106647758
N-[(6-methyl-2-pyridinyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 114687716
N-[(5-bromothiophen-2-yl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 114687820
N-[(3-bromo-2-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methyl]ethanamine
CID 107953676
N-[(3-bromo-2-fluorophenyl)-pyridazin-4-ylmethyl]ethanamine
CID 106647759
N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 106645665
1-(2,6-difluorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114688524
N-[(3-bromo-2-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 107952538

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-fluorophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-2-fluorophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine (CID 107953661) is N-[(3-bromo-2-fluorophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2-fluorophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2-fluorophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine is CCCn1nncc1C(NCC)c1cccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2-fluorophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine?
The InChIKey is UKKQVNYTJQZYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN4/c1-3-8-20-12(9-18-19-20)14(17-4-2)10-6-5-7-11(15)13(10)16/h5-7,9,14,17H,3-4,8H2,1-2H3.
What are the key properties of N-[(3-bromo-2-fluorophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine?
N-[(3-bromo-2-fluorophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine has a molecular weight of 341.23 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-fluorophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 107953661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).