N-[(3-bromothiophen-2-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline

C12H9BrFN5S — CID 115380162

IUPACN-[(3-bromothiophen-2-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline
SMILESFc1ccc(-n2cnnn2)cc1NCc1sccc1Br
InChIInChI=1S/C12H9BrFN5S/c13-9-3-4-20-12(9)6-15-11-5-8(1-2-10(11)14)19-7-16-17-18-19/h1-5,7,15H,6H2
InChIKeyUZYDJIOYYRALTQ-UHFFFAOYSA-N
MW354.21 g/mol
LogP3.24
Rot. Bonds4

About N-[(3-bromothiophen-2-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline

N-[(3-bromothiophen-2-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline (PubChem CID 115380162) has the molecular formula C12H9BrFN5S and a molecular weight of 354.21 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline
PubChem CID115380162
Molecular FormulaC12H9BrFN5S
Molecular Weight354.21 g/mol
Exact Mass352.97
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline
SMILESFc1ccc(-n2cnnn2)cc1NCc1sccc1Br
InChIInChI=1S/C12H9BrFN5S/c13-9-3-4-20-12(9)6-15-11-5-8(1-2-10(11)14)19-7-16-17-18-19/h1-5,7,15H,6H2
InChIKeyUZYDJIOYYRALTQ-UHFFFAOYSA-N
XLogP3.24
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-N-[(3-methylthiophen-2-yl)methyl]-5-(tetrazol-1-yl)aniline
CID 43700233
2-[[2-chloro-5-(tetrazol-1-yl)anilino]methyl]thiophen-3-amine
CID 66386543
N-[(2-chloro-6-fluorophenyl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline
CID 55820884
N-[(5-ethylfuran-2-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline
CID 62346177
2-chloro-N-[(4-chlorophenyl)methyl]-5-(tetrazol-1-yl)aniline
CID 43697927
2-chloro-N-[(2-fluorophenyl)methyl]-5-(tetrazol-1-yl)aniline
CID 43698278
N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-3-oxobutanamide
CID 54867267
N-[(5-bromo-2-fluorophenyl)methyl]-4-(tetrazol-1-yl)aniline
CID 28621637
3-chloro-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-2,2-dimethylpropanamide
CID 63681109
N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 115379899
N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-2-(methylamino)acetamide
CID 54862457
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]acetamide
CID 55813762

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline (CID 115380162) is N-[(3-bromothiophen-2-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline is Fc1ccc(-n2cnnn2)cc1NCc1sccc1Br.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline?
The InChIKey is UZYDJIOYYRALTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN5S/c13-9-3-4-20-12(9)6-15-11-5-8(1-2-10(11)14)19-7-16-17-18-19/h1-5,7,15H,6H2.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline?
N-[(3-bromothiophen-2-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline has a molecular weight of 354.21 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-2-fluoro-5-(tetrazol-1-yl)aniline is sourced from PubChem (CID 115380162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).