4-bromo-N-[1-(2H-tetrazol-5-yl)ethyl]-2-(trifluoromethyl)aniline

C10H9BrF3N5 — CID 65484194

IUPAC4-bromo-N-[1-(2H-tetrazol-5-yl)ethyl]-2-(trifluoromethyl)aniline
SMILESCC(Nc1ccc(Br)cc1C(F)(F)F)c1nn[nH]n1
InChIInChI=1S/C10H9BrF3N5/c1-5(9-16-18-19-17-9)15-8-3-2-6(11)4-7(8)10(12,13)14/h2-5,15H,1H3,(H,16,17,18,19)
InChIKeyJNCDIUIAKQVSDW-UHFFFAOYSA-N
MW336.12 g/mol
LogP3.15
Rot. Bonds3

About 4-bromo-N-[1-(2H-tetrazol-5-yl)ethyl]-2-(trifluoromethyl)aniline

4-bromo-N-[1-(2H-tetrazol-5-yl)ethyl]-2-(trifluoromethyl)aniline (PubChem CID 65484194) has the molecular formula C10H9BrF3N5 and a molecular weight of 336.12 g/mol. Its IUPAC name is 4-bromo-N-[1-(2H-tetrazol-5-yl)ethyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-[1-(2H-tetrazol-5-yl)ethyl]-2-(trifluoromethyl)aniline
PubChem CID65484194
Molecular FormulaC10H9BrF3N5
Molecular Weight336.12 g/mol
Exact Mass335.00
IUPAC Name4-bromo-N-[1-(2H-tetrazol-5-yl)ethyl]-2-(trifluoromethyl)aniline
SMILESCC(Nc1ccc(Br)cc1C(F)(F)F)c1nn[nH]n1
InChIInChI=1S/C10H9BrF3N5/c1-5(9-16-18-19-17-9)15-8-3-2-6(11)4-7(8)10(12,13)14/h2-5,15H,1H3,(H,16,17,18,19)
InChIKeyJNCDIUIAKQVSDW-UHFFFAOYSA-N
XLogP3.15
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.12
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1H-Tetrazole-5-ethanamine, N-(4-bromophenyl)-
CID 3069789
4-bromo-2,3-difluoro-N-(4-iodo-2-methylphenyl)-6-(2H-tetrazol-5-yl)aniline
CID 18614465
4-bromo-2-(2-methyltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 138681842
4-bromo-2-(2-methyltetrazol-5-yl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 138681988
4-bromo-2-(2H-tetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 138713713
4-bromo-2-(2H-tetrazol-5-yl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 155342906
N-[(5-bromo-2-fluorophenyl)methyl]-3-(2H-tetrazol-5-yl)aniline
CID 43732010
N-[(3-bromo-4-fluorophenyl)methyl]-3-(2H-tetrazol-5-yl)aniline
CID 43732088
1-[1-[4-bromo-2-(trifluoromethyl)phenyl]tetrazol-5-yl]-N-methylmethanamine
CID 55109054
4-bromo-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline
CID 60790481
1-N-[1-(2H-tetrazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 61851743
4-N-(2H-tetrazol-5-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 61852116

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(2H-tetrazol-5-yl)ethyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-[1-(2H-tetrazol-5-yl)ethyl]-2-(trifluoromethyl)aniline (CID 65484194) is 4-bromo-N-[1-(2H-tetrazol-5-yl)ethyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-[1-(2H-tetrazol-5-yl)ethyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-[1-(2H-tetrazol-5-yl)ethyl]-2-(trifluoromethyl)aniline is CC(Nc1ccc(Br)cc1C(F)(F)F)c1nn[nH]n1.
What is the InChIKey of 4-bromo-N-[1-(2H-tetrazol-5-yl)ethyl]-2-(trifluoromethyl)aniline?
The InChIKey is JNCDIUIAKQVSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3N5/c1-5(9-16-18-19-17-9)15-8-3-2-6(11)4-7(8)10(12,13)14/h2-5,15H,1H3,(H,16,17,18,19).
What are the key properties of 4-bromo-N-[1-(2H-tetrazol-5-yl)ethyl]-2-(trifluoromethyl)aniline?
4-bromo-N-[1-(2H-tetrazol-5-yl)ethyl]-2-(trifluoromethyl)aniline has a molecular weight of 336.12 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(2H-tetrazol-5-yl)ethyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 65484194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).