N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine

C13H16BrFN4 — CID 107627681

IUPACN-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cn(-c2cc(F)ccc2Br)nn1
InChIInChI=1S/C13H16BrFN4/c1-9(2)6-16-7-11-8-19(18-17-11)13-5-10(15)3-4-12(13)14/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyFZSYHZMNVPPLAC-UHFFFAOYSA-N
MW327.20 g/mol
LogP2.91
Rot. Bonds5

About N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine

N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 107627681) has the molecular formula C13H16BrFN4 and a molecular weight of 327.20 g/mol. Its IUPAC name is N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID107627681
Molecular FormulaC13H16BrFN4
Molecular Weight327.20 g/mol
Exact Mass326.05
IUPAC NameN-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cn(-c2cc(F)ccc2Br)nn1
InChIInChI=1S/C13H16BrFN4/c1-9(2)6-16-7-11-8-19(18-17-11)13-5-10(15)3-4-12(13)14/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyFZSYHZMNVPPLAC-UHFFFAOYSA-N
XLogP2.91
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine
CID 107627287
N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 107627683
N-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66206898
N-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66206892
N-[[1-(2-bromo-5-fluorophenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 107639471
N-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66205048
N-[[1-(2-bromo-3-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 103481809
2-methyl-N-[[1-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66205092
N-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66205876
2-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]acetic acid
CID 107626227
N-[[1-(3-chloro-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107370975
N-[[1-(3-bromo-5-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107580484

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine (CID 107627681) is N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cn(-c2cc(F)ccc2Br)nn1.
What is the InChIKey of N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is FZSYHZMNVPPLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN4/c1-9(2)6-16-7-11-8-19(18-17-11)13-5-10(15)3-4-12(13)14/h3-5,8-9,16H,6-7H2,1-2H3.
What are the key properties of N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 327.20 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107627681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).