3-[1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]propan-1-amine

C12H14BrFN4 — CID 106220841

IUPAC3-[1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]propan-1-amine
SMILESNCCCc1cn(Cc2ccc(Br)cc2F)nn1
InChIInChI=1S/C12H14BrFN4/c13-10-4-3-9(12(14)6-10)7-18-8-11(16-17-18)2-1-5-15/h3-4,6,8H,1-2,5,7,15H2
InChIKeyRRZFTDRCZGWLDW-UHFFFAOYSA-N
MW313.17 g/mol
LogP2.12
Rot. Bonds5

About 3-[1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]propan-1-amine

3-[1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]propan-1-amine (PubChem CID 106220841) has the molecular formula C12H14BrFN4 and a molecular weight of 313.17 g/mol. Its IUPAC name is 3-[1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]propan-1-amine
PubChem CID106220841
Molecular FormulaC12H14BrFN4
Molecular Weight313.17 g/mol
Exact Mass312.04
IUPAC Name3-[1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]propan-1-amine
SMILESNCCCc1cn(Cc2ccc(Br)cc2F)nn1
InChIInChI=1S/C12H14BrFN4/c13-10-4-3-9(12(14)6-10)7-18-8-11(16-17-18)2-1-5-15/h3-4,6,8H,1-2,5,7,15H2
InChIKeyRRZFTDRCZGWLDW-UHFFFAOYSA-N
XLogP2.12
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-bromoethyl)-1-[(4-bromo-2-fluorophenyl)methyl]triazole
CID 62394795
4-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 104539082
4-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 104539145
3-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106221711
5-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538718
4-(2-chloroethyl)-1-[(2,4-difluorophenyl)methyl]triazole
CID 62400097
4-[1-[(3-bromo-2,6-difluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 106270782
4-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]butan-1-amine
CID 104539349
3-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106221611
3-[1-(1,2-oxazol-5-ylmethyl)triazol-4-yl]propan-1-amine
CID 106220716
3-[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]propan-1-amine
CID 114160081
5-[[4-(3-aminopropyl)triazol-1-yl]methyl]benzene-1,2,3-triol
CID 130446104

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]propan-1-amine?
The IUPAC name of 3-[1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]propan-1-amine (CID 106220841) is 3-[1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]propan-1-amine.
What is the SMILES notation for 3-[1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]propan-1-amine?
The canonical SMILES for 3-[1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]propan-1-amine is NCCCc1cn(Cc2ccc(Br)cc2F)nn1.
What is the InChIKey of 3-[1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]propan-1-amine?
The InChIKey is RRZFTDRCZGWLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN4/c13-10-4-3-9(12(14)6-10)7-18-8-11(16-17-18)2-1-5-15/h3-4,6,8H,1-2,5,7,15H2.
What are the key properties of 3-[1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]propan-1-amine?
3-[1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]propan-1-amine has a molecular weight of 313.17 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]propan-1-amine is sourced from PubChem (CID 106220841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).