5-bromo-2-methyl-3-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline

C12H13BrF3N5 — CID 107874031

IUPAC5-bromo-2-methyl-3-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline
SMILESCc1c(N)cc(Br)cc1-c1nnnn1CCCC(F)(F)F
InChIInChI=1S/C12H13BrF3N5/c1-7-9(5-8(13)6-10(7)17)11-18-19-20-21(11)4-2-3-12(14,15)16/h5-6H,2-4,17H2,1H3
InChIKeyDPIFRNISMZNFKJ-UHFFFAOYSA-N
MW364.17 g/mol
LogP3.34
Rot. Bonds4

About 5-bromo-2-methyl-3-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline

5-bromo-2-methyl-3-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline (PubChem CID 107874031) has the molecular formula C12H13BrF3N5 and a molecular weight of 364.17 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name5-bromo-2-methyl-3-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline
PubChem CID107874031
Molecular FormulaC12H13BrF3N5
Molecular Weight364.17 g/mol
Exact Mass363.03
IUPAC Name5-bromo-2-methyl-3-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline
SMILESCc1c(N)cc(Br)cc1-c1nnnn1CCCC(F)(F)F
InChIInChI=1S/C12H13BrF3N5/c1-7-9(5-8(13)6-10(7)17)11-18-19-20-21(11)4-2-3-12(14,15)16/h5-6H,2-4,17H2,1H3
InChIKeyDPIFRNISMZNFKJ-UHFFFAOYSA-N
XLogP3.34
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-methyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
CID 107873944
5-bromo-2-methyl-3-(1-pentyltetrazol-5-yl)aniline
CID 107873939
5-bromo-2-methyl-3-[1-(4-methylpentyl)tetrazol-5-yl]aniline
CID 107873997
4-fluoro-3-methyl-5-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline
CID 103298205
5-bromo-2-methyl-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline
CID 107873995
5-bromo-2-methyl-3-[1-[2-(oxolan-2-yl)ethyl]tetrazol-5-yl]aniline
CID 107873980
2-methyl-5-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline
CID 115521931
3-methyl-2-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline
CID 115521943
2-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline
CID 55175336
2-chloro-6-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline
CID 115548061
5-bromo-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline
CID 107874009
4-methoxy-3-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline
CID 63227252

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline?
The IUPAC name of 5-bromo-2-methyl-3-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline (CID 107874031) is 5-bromo-2-methyl-3-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 5-bromo-2-methyl-3-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline?
The canonical SMILES for 5-bromo-2-methyl-3-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline is Cc1c(N)cc(Br)cc1-c1nnnn1CCCC(F)(F)F.
What is the InChIKey of 5-bromo-2-methyl-3-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline?
The InChIKey is DPIFRNISMZNFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3N5/c1-7-9(5-8(13)6-10(7)17)11-18-19-20-21(11)4-2-3-12(14,15)16/h5-6H,2-4,17H2,1H3.
What are the key properties of 5-bromo-2-methyl-3-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline?
5-bromo-2-methyl-3-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline has a molecular weight of 364.17 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 107874031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).