4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline

C21H14BrF4N5 — CID 138713695

IUPAC4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline
SMILESFc1ccccc1Cn1nnc(-c2cc(Br)ccc2Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H14BrF4N5/c22-15-8-9-19(27-16-6-3-5-14(10-16)21(24,25)26)17(11-15)20-28-30-31(29-20)12-13-4-1-2-7-18(13)23/h1-11,27H,12H2
InChIKeyNFMFDYNZLPZBOE-UHFFFAOYSA-N
MW492.27 g/mol
LogP6.05
Rot. Bonds5

About 4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline

4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline (PubChem CID 138713695) has the molecular formula C21H14BrF4N5 and a molecular weight of 492.27 g/mol. Its IUPAC name is 4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline
PubChem CID138713695
Molecular FormulaC21H14BrF4N5
Molecular Weight492.27 g/mol
Exact Mass491.04
IUPAC Name4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline
SMILESFc1ccccc1Cn1nnc(-c2cc(Br)ccc2Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H14BrF4N5/c22-15-8-9-19(27-16-6-3-5-14(10-16)21(24,25)26)17(11-15)20-28-30-31(29-20)12-13-4-1-2-7-18(13)23/h1-11,27H,12H2
InChIKeyNFMFDYNZLPZBOE-UHFFFAOYSA-N
XLogP6.05
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.27
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-aminoethyl)tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline;N-[2-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]acetamide
CID 158563763
2-[2-(2-aminoethyl)tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline;tert-butyl N-[2-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate
CID 160643507
2-ethyl-N-[3-(trifluoromethyl)phenyl]aniline
CID 142875759
N-[(2-fluorophenyl)methyl]-2-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109256968
2-[3-[2-[3-(trifluoromethyl)anilino]phenyl]-1,2,4-triazol-1-yl]ethanol
CID 142468012
2-[2-[2-(trifluoromethoxy)ethyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 146402505
2-[2-[2-(methylamino)ethyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 135372658
ethyl 3-chloropropanoate;ethyl 3-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]propanoate;2-(2H-tetrazol-5-yl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 161217670
2,6-difluoro-N-[3-(trifluoromethyl)phenyl]aniline
CID 82536810
3-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 2282479
2-[5-[2-[4-(1,1-difluoroethyl)anilino]phenyl]tetrazol-2-yl]ethanol
CID 162609941
2-[4-[2-[3-(trifluoromethyl)anilino]phenyl]triazol-1-yl]ethanol
CID 135372869

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline (CID 138713695) is 4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline is Fc1ccccc1Cn1nnc(-c2cc(Br)ccc2Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline?
The InChIKey is NFMFDYNZLPZBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF4N5/c22-15-8-9-19(27-16-6-3-5-14(10-16)21(24,25)26)17(11-15)20-28-30-31(29-20)12-13-4-1-2-7-18(13)23/h1-11,27H,12H2.
What are the key properties of 4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline?
4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline has a molecular weight of 492.27 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-[(2-fluorophenyl)methyl]tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 138713695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).