1-[dichloro-[5-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]tetrazole

C17H8Cl2F6N8 — CID 87323366

IUPAC1-[dichloro-[5-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]tetrazole
SMILESFC(F)(F)c1ccc(-c2nnnn2C(Cl)(Cl)n2nnnc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H8Cl2F6N8/c18-17(19,32-13(26-28-30-32)9-1-5-11(6-2-9)15(20,21)22)33-14(27-29-31-33)10-3-7-12(8-4-10)16(23,24)25/h1-8H
InChIKeyICIFZHHNFUSMHG-UHFFFAOYSA-N
MW509.20 g/mol
LogP4.62
Rot. Bonds4

About 1-[dichloro-[5-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]tetrazole

1-[dichloro-[5-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]tetrazole (PubChem CID 87323366) has the molecular formula C17H8Cl2F6N8 and a molecular weight of 509.20 g/mol. Its IUPAC name is 1-[dichloro-[5-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]tetrazole.

Molecular Properties

Compound Name1-[dichloro-[5-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]tetrazole
PubChem CID87323366
Molecular FormulaC17H8Cl2F6N8
Molecular Weight509.20 g/mol
Exact Mass508.02
IUPAC Name1-[dichloro-[5-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]tetrazole
SMILESFC(F)(F)c1ccc(-c2nnnn2C(Cl)(Cl)n2nnnc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H8Cl2F6N8/c18-17(19,32-13(26-28-30-32)9-1-5-11(6-2-9)15(20,21)22)33-14(27-29-31-33)10-3-7-12(8-4-10)16(23,24)25/h1-8H
InChIKeyICIFZHHNFUSMHG-UHFFFAOYSA-N
XLogP4.62
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.20
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]butanoic acid
CID 66042627
2-methyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-1-yl]propanoic acid
CID 66041204
5-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-[4-(trifluoromethyl)phenyl]tetrazole
CID 55861305
4-[1-(4-methylphenyl)tetrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-amine
CID 135889222
5-(4-tert-butylphenyl)-1-(4-fluorophenyl)tetrazole
CID 821339
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
1-[chloro-bis[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene
CID 14292463
4-(chloromethyl)-5-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]triazole
CID 56769776
7-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 3696703
7-chloro-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidine
CID 43327083
3,5-bis[4-(trifluoromethyl)phenyl]pyridine
CID 134623472
6-methyl-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850584

Frequently Asked Questions

What is the IUPAC name of 1-[dichloro-[5-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]tetrazole?
The IUPAC name of 1-[dichloro-[5-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]tetrazole (CID 87323366) is 1-[dichloro-[5-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]tetrazole.
What is the SMILES notation for 1-[dichloro-[5-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]tetrazole?
The canonical SMILES for 1-[dichloro-[5-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]tetrazole is FC(F)(F)c1ccc(-c2nnnn2C(Cl)(Cl)n2nnnc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[dichloro-[5-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]tetrazole?
The InChIKey is ICIFZHHNFUSMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl2F6N8/c18-17(19,32-13(26-28-30-32)9-1-5-11(6-2-9)15(20,21)22)33-14(27-29-31-33)10-3-7-12(8-4-10)16(23,24)25/h1-8H.
What are the key properties of 1-[dichloro-[5-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]tetrazole?
1-[dichloro-[5-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]tetrazole has a molecular weight of 509.20 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dichloro-[5-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]tetrazole is sourced from PubChem (CID 87323366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).