1-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]butan-1-amine

C13H16ClFN4 — CID 106229491

IUPAC1-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
SMILESCCCC(N)c1cn(Cc2cccc(Cl)c2F)nn1
InChIInChI=1S/C13H16ClFN4/c1-2-4-11(16)12-8-19(18-17-12)7-9-5-3-6-10(14)13(9)15/h3,5-6,8,11H,2,4,7,16H2,1H3
InChIKeyCYTYDZFHDXWKAX-UHFFFAOYSA-N
MW282.75 g/mol
LogP2.92
Rot. Bonds5

About 1-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]butan-1-amine

1-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]butan-1-amine (PubChem CID 106229491) has the molecular formula C13H16ClFN4 and a molecular weight of 282.75 g/mol. Its IUPAC name is 1-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name1-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
PubChem CID106229491
Molecular FormulaC13H16ClFN4
Molecular Weight282.75 g/mol
Exact Mass282.10
IUPAC Name1-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
SMILESCCCC(N)c1cn(Cc2cccc(Cl)c2F)nn1
InChIInChI=1S/C13H16ClFN4/c1-2-4-11(16)12-8-19(18-17-12)7-9-5-3-6-10(14)13(9)15/h3,5-6,8,11H,2,4,7,16H2,1H3
InChIKeyCYTYDZFHDXWKAX-UHFFFAOYSA-N
XLogP2.92
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(2-chloro-3-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 106229222
1-[1-[(2-bromophenyl)methyl]triazol-4-yl]butan-1-amine
CID 114161233
1-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 106228788
1-[1-[2-(2-chlorophenoxy)ethyl]triazol-4-yl]butan-1-amine
CID 106229422
1-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]butan-1-amine
CID 106229058
2-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]ethanamine
CID 102858574
1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]triazol-4-yl]butan-1-amine
CID 106229223
1-[1-(2-phenylethyl)triazol-4-yl]butan-1-amine
CID 106228757
1-(1-pentyltriazol-4-yl)butan-1-amine
CID 106228799
1-[1-[(2,5-dimethoxyphenyl)methyl]triazol-4-yl]butan-1-amine
CID 106228693
1-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]propan-1-amine
CID 106226838
1-[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]propan-1-amine
CID 114160974

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]butan-1-amine?
The IUPAC name of 1-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]butan-1-amine (CID 106229491) is 1-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]butan-1-amine.
What is the SMILES notation for 1-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]butan-1-amine?
The canonical SMILES for 1-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]butan-1-amine is CCCC(N)c1cn(Cc2cccc(Cl)c2F)nn1.
What is the InChIKey of 1-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]butan-1-amine?
The InChIKey is CYTYDZFHDXWKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN4/c1-2-4-11(16)12-8-19(18-17-12)7-9-5-3-6-10(14)13(9)15/h3,5-6,8,11H,2,4,7,16H2,1H3.
What are the key properties of 1-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]butan-1-amine?
1-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]butan-1-amine has a molecular weight of 282.75 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]butan-1-amine is sourced from PubChem (CID 106229491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).