About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 11614181) has the molecular formula C26H19ClF9N5
and a molecular weight of 607.91 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.
Molecular Properties
| Compound Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine |
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| PubChem CID | 11614181 |
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| Molecular Formula | C26H19ClF9N5 |
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| Molecular Weight | 607.91 g/mol |
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| Exact Mass | 607.12 |
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| IUPAC Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine |
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| SMILES | Cc1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c1 |
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| InChI | InChI=1S/C26H19ClF9N5/c1-14-3-6-22(27)21(7-14)20-5-4-17(24(28,29)30)10-16(20)13-41(23-37-39-40(2)38-23)12-15-8-18(25(31,32)33)11-19(9-15)26(34,35)36/h3-11H,12-13H2,1-2H3 |
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| InChIKey | OQQFIWZXDDWJDC-UHFFFAOYSA-N |
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| XLogP | 8.10 |
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| TPSA | 46.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 607.91 |
| LogP ≤ 5 | 8.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 11614181) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is Cc1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The InChIKey is OQQFIWZXDDWJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF9N5/c1-14-3-6-22(27)21(7-14)20-5-4-17(24(28,29)30)10-16(20)13-41(23-37-39-40(2)38-23)12-15-8-18(25(31,32)33)11-19(9-15)26(34,35)36/h3-11H,12-13H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 607.91 g/mol, XLogP of 8.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 11614181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).