N-[[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine

C12H14BrF2N5 — CID 62737789

IUPACN-[[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1nnnn1-c1c(F)cc(F)cc1Br
InChIInChI=1S/C12H14BrF2N5/c1-7(2)5-16-6-11-17-18-19-20(11)12-9(13)3-8(14)4-10(12)15/h3-4,7,16H,5-6H2,1-2H3
InChIKeyJILWBCJFDGWWNU-UHFFFAOYSA-N
MW346.18 g/mol
LogP2.45
Rot. Bonds5

About N-[[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine

N-[[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine (PubChem CID 62737789) has the molecular formula C12H14BrF2N5 and a molecular weight of 346.18 g/mol. Its IUPAC name is N-[[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
PubChem CID62737789
Molecular FormulaC12H14BrF2N5
Molecular Weight346.18 g/mol
Exact Mass345.04
IUPAC NameN-[[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1nnnn1-c1c(F)cc(F)cc1Br
InChIInChI=1S/C12H14BrF2N5/c1-7(2)5-16-6-11-17-18-19-20(11)12-9(13)3-8(14)4-10(12)15/h3-4,7,16H,5-6H2,1-2H3
InChIKeyJILWBCJFDGWWNU-UHFFFAOYSA-N
XLogP2.45
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[[1-(2,4,6-tribromophenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62735899
N-[[1-(2-bromo-5-fluorophenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 107639471
2-methyl-N-[[1-(2,4,6-trichlorophenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62737943
N-[[1-(2,3-difluorophenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 62763143
N-[1-[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103085153
N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 107579345
N-[[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 62738119
N-[[1-(3-fluoro-2-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 55109541
N-[[1-(3-fluoro-4-methoxyphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 62737032
2-methyl-N-[1-[1-(2,4,6-trifluorophenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103086468
2-methyl-N-[[1-(3-methylsulfanylphenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 55109200
N-[[1-(2,3,5,6-tetrafluorophenyl)tetrazol-5-yl]methyl]ethanamine
CID 107646049

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine (CID 62737789) is N-[[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1nnnn1-c1c(F)cc(F)cc1Br.
What is the InChIKey of N-[[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is JILWBCJFDGWWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2N5/c1-7(2)5-16-6-11-17-18-19-20(11)12-9(13)3-8(14)4-10(12)15/h3-4,7,16H,5-6H2,1-2H3.
What are the key properties of N-[[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine?
N-[[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 346.18 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 62737789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).