4-[1-fluoro-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl]-2H-triazole

C19H14F7N3 — CID 88682899

IUPAC4-[1-fluoro-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl]-2H-triazole
SMILESCC(c1cn[nH]n1)C(F)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H14F7N3/c1-11(16-10-27-29-28-16)17(20,12-2-6-14(7-3-12)18(21,22)23)13-4-8-15(9-5-13)19(24,25)26/h2-11H,1H3,(H,27,28,29)
InChIKeyPGYJSXCOLARIGV-UHFFFAOYSA-N
MW417.33 g/mol
LogP5.86
Rot. Bonds4

About 4-[1-fluoro-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl]-2H-triazole

4-[1-fluoro-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl]-2H-triazole (PubChem CID 88682899) has the molecular formula C19H14F7N3 and a molecular weight of 417.33 g/mol. Its IUPAC name is 4-[1-fluoro-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl]-2H-triazole.

Molecular Properties

Compound Name4-[1-fluoro-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl]-2H-triazole
PubChem CID88682899
Molecular FormulaC19H14F7N3
Molecular Weight417.33 g/mol
Exact Mass417.11
IUPAC Name4-[1-fluoro-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl]-2H-triazole
SMILESCC(c1cn[nH]n1)C(F)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H14F7N3/c1-11(16-10-27-29-28-16)17(20,12-2-6-14(7-3-12)18(21,22)23)13-4-8-15(9-5-13)19(24,25)26/h2-11H,1H3,(H,27,28,29)
InChIKeyPGYJSXCOLARIGV-UHFFFAOYSA-N
XLogP5.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.33
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-p-Tolyl-1H-(1,2,3)triazole
CID 594397
1H-1,2,3-Triazole, 4-(4-ethylphenyl)-
CID 9920495
5-(4-propylphenyl)-1H-1,2,3-triazole
CID 9920578
4-[3,4-bis(trifluoromethyl)phenyl]-2H-triazole
CID 146424964
4-(4-(trifluoromethyl)phenyl)-1H-1,2,3-triazole
CID 9899224
Benzyltriazole
CID 17892891
4-(4'-Methyl[1,1'-biphenyl]-2-yl)-2H-1,2,3-triazole
CID 23365460
4-[2-(2-phenylethyl)phenyl]-2H-triazole
CID 155530883
4-([1,1'-Biphenyl]-4-yl)-1H-1,2,3-triazole
CID 51346178
4-(4-Fluorophenyl)-2-[2-(4-methylphenyl)propan-2-yl]triazole
CID 134955909
Tolylmethyltriazol
CID 20365815
Phenethyltriazole
CID 22506891

Frequently Asked Questions

What is the IUPAC name of 4-[1-fluoro-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl]-2H-triazole?
The IUPAC name of 4-[1-fluoro-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl]-2H-triazole (CID 88682899) is 4-[1-fluoro-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl]-2H-triazole.
What is the SMILES notation for 4-[1-fluoro-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl]-2H-triazole?
The canonical SMILES for 4-[1-fluoro-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl]-2H-triazole is CC(c1cn[nH]n1)C(F)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[1-fluoro-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl]-2H-triazole?
The InChIKey is PGYJSXCOLARIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F7N3/c1-11(16-10-27-29-28-16)17(20,12-2-6-14(7-3-12)18(21,22)23)13-4-8-15(9-5-13)19(24,25)26/h2-11H,1H3,(H,27,28,29).
What are the key properties of 4-[1-fluoro-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl]-2H-triazole?
4-[1-fluoro-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl]-2H-triazole has a molecular weight of 417.33 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-fluoro-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl]-2H-triazole is sourced from PubChem (CID 88682899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).