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

C13H16ClFN4 — CID 104539145

IUPAC4-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
SMILESNCCCCc1cn(Cc2ccc(F)cc2Cl)nn1
InChIInChI=1S/C13H16ClFN4/c14-13-7-11(15)5-4-10(13)8-19-9-12(17-18-19)3-1-2-6-16/h4-5,7,9H,1-3,6,8,16H2
InChIKeyJLAOGODZTQPELI-UHFFFAOYSA-N
MW282.75 g/mol
LogP2.40
Rot. Bonds6

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

4-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]butan-1-amine (PubChem CID 104539145) has the molecular formula C13H16ClFN4 and a molecular weight of 282.75 g/mol. Its IUPAC name is 4-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name4-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
PubChem CID104539145
Molecular FormulaC13H16ClFN4
Molecular Weight282.75 g/mol
Exact Mass282.10
IUPAC Name4-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
SMILESNCCCCc1cn(Cc2ccc(F)cc2Cl)nn1
InChIInChI=1S/C13H16ClFN4/c14-13-7-11(15)5-4-10(13)8-19-9-12(17-18-19)3-1-2-6-16/h4-5,7,9H,1-3,6,8,16H2
InChIKeyJLAOGODZTQPELI-UHFFFAOYSA-N
XLogP2.40
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 104539082
4-(2-chloroethyl)-1-[(2,4-difluorophenyl)methyl]triazole
CID 62400097
3-[1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106220841
1-[(2-chloro-4-methylphenyl)methyl]-4-(3-chloropropyl)triazole
CID 106869397
4-(chloromethyl)-1-[(2,5-difluorophenyl)methyl]triazole
CID 62400645
2-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]ethanamine
CID 102858574
3-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106221611
[1-[(2-chloro-5-fluorophenyl)methyl]triazol-4-yl]methanol
CID 102619773
[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methanol
CID 62402021
3-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106221711
[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]methanamine;hydrochloride
CID 146194722
4-[1-[(3-bromo-2,6-difluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 106270782

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]butan-1-amine?
The IUPAC name of 4-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]butan-1-amine (CID 104539145) is 4-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]butan-1-amine.
What is the SMILES notation for 4-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]butan-1-amine?
The canonical SMILES for 4-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]butan-1-amine is NCCCCc1cn(Cc2ccc(F)cc2Cl)nn1.
What is the InChIKey of 4-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]butan-1-amine?
The InChIKey is JLAOGODZTQPELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN4/c14-13-7-11(15)5-4-10(13)8-19-9-12(17-18-19)3-1-2-6-16/h4-5,7,9H,1-3,6,8,16H2.
What are the key properties of 4-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]butan-1-amine?
4-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]butan-1-amine has a molecular weight of 282.75 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]butan-1-amine is sourced from PubChem (CID 104539145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).