N-[2-(3-bromo-2,6-difluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine

C13H15BrF2N4 — CID 106268168

IUPACN-[2-(3-bromo-2,6-difluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1c(F)ccc(Br)c1F)c1cn[nH]n1
InChIInChI=1S/C13H15BrF2N4/c1-2-5-17-11(12-7-18-20-19-12)6-8-10(15)4-3-9(14)13(8)16/h3-4,7,11,17H,2,5-6H2,1H3,(H,18,19,20)
InChIKeyYHYFHOMJBAJQMB-UHFFFAOYSA-N
MW345.19 g/mol
LogP3.13
Rot. Bonds6

About N-[2-(3-bromo-2,6-difluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine

N-[2-(3-bromo-2,6-difluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine (PubChem CID 106268168) has the molecular formula C13H15BrF2N4 and a molecular weight of 345.19 g/mol. Its IUPAC name is N-[2-(3-bromo-2,6-difluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromo-2,6-difluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine
PubChem CID106268168
Molecular FormulaC13H15BrF2N4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC NameN-[2-(3-bromo-2,6-difluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1c(F)ccc(Br)c1F)c1cn[nH]n1
InChIInChI=1S/C13H15BrF2N4/c1-2-5-17-11(12-7-18-20-19-12)6-8-10(15)4-3-9(14)13(8)16/h3-4,7,11,17H,2,5-6H2,1H3,(H,18,19,20)
InChIKeyYHYFHOMJBAJQMB-UHFFFAOYSA-N
XLogP3.13
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-bromo-2,6-difluorophenyl)-1-(1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 106268147
N-[2-(3-chloro-2-fluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine
CID 102857832
N-[2-(3-bromo-2,6-difluorophenyl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 106274329
1-(3-bromo-2,6-difluorophenyl)-4,4-dimethyl-N-propylpentan-2-amine
CID 106267363
1-(3-bromo-2,6-difluorophenyl)-4-methyl-N-propylhexan-2-amine
CID 106274055
1-(3-bromo-2,6-difluorophenyl)-3-methoxy-N-propylpentan-2-amine
CID 106268490
2-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(1,2,5-thiadiazol-3-yl)ethanamine
CID 114167019
1-(3-bromo-2,6-difluorophenyl)-3-propoxy-N-propylpropan-2-amine
CID 106267109
1-(3-bromo-2,6-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
CID 106267485
2-(3,4-difluorophenyl)-N-ethyl-1-(2H-triazol-4-yl)ethanamine
CID 82922839
2-(5-chloro-2-fluorophenyl)-N-ethyl-1-(2H-triazol-4-yl)ethanamine
CID 103048972
1-(3-bromo-2,6-difluorophenyl)-N-propylpentan-1-amine
CID 106942793

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-2,6-difluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-bromo-2,6-difluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine (CID 106268168) is N-[2-(3-bromo-2,6-difluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-bromo-2,6-difluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-bromo-2,6-difluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine is CCCNC(Cc1c(F)ccc(Br)c1F)c1cn[nH]n1.
What is the InChIKey of N-[2-(3-bromo-2,6-difluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine?
The InChIKey is YHYFHOMJBAJQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2N4/c1-2-5-17-11(12-7-18-20-19-12)6-8-10(15)4-3-9(14)13(8)16/h3-4,7,11,17H,2,5-6H2,1H3,(H,18,19,20).
What are the key properties of N-[2-(3-bromo-2,6-difluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine?
N-[2-(3-bromo-2,6-difluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine has a molecular weight of 345.19 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-2,6-difluorophenyl)-1-(2H-triazol-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 106268168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).