4-[1,1-bis(4-chlorophenyl)-1-fluoropropan-2-yl]-2H-triazole

C17H14Cl2FN3 — CID 70461758

IUPAC4-[1,1-bis(4-chlorophenyl)-1-fluoropropan-2-yl]-2H-triazole
SMILESCC(c1cn[nH]n1)C(F)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2FN3/c1-11(16-10-21-23-22-16)17(20,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-11H,1H3,(H,21,22,23)
InChIKeyQSNUOYBURRSQBY-UHFFFAOYSA-N
MW350.22 g/mol
LogP5.13
Rot. Bonds4

About 4-[1,1-bis(4-chlorophenyl)-1-fluoropropan-2-yl]-2H-triazole

4-[1,1-bis(4-chlorophenyl)-1-fluoropropan-2-yl]-2H-triazole (PubChem CID 70461758) has the molecular formula C17H14Cl2FN3 and a molecular weight of 350.22 g/mol. Its IUPAC name is 4-[1,1-bis(4-chlorophenyl)-1-fluoropropan-2-yl]-2H-triazole.

Molecular Properties

Compound Name4-[1,1-bis(4-chlorophenyl)-1-fluoropropan-2-yl]-2H-triazole
PubChem CID70461758
Molecular FormulaC17H14Cl2FN3
Molecular Weight350.22 g/mol
Exact Mass349.05
IUPAC Name4-[1,1-bis(4-chlorophenyl)-1-fluoropropan-2-yl]-2H-triazole
SMILESCC(c1cn[nH]n1)C(F)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2FN3/c1-11(16-10-21-23-22-16)17(20,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-11H,1H3,(H,21,22,23)
InChIKeyQSNUOYBURRSQBY-UHFFFAOYSA-N
XLogP5.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.22
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-chlorophenyl)-1H-1,2,3-triazole
CID 601577
4-(3-chloro-2-phenethylphenyl)-1H-1,2,3-triazole
CID 155559375
4-[5-chloro-2-(2-phenylethyl)phenyl]-2H-triazole
CID 155548177
4-[2-(4-chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]-2H-triazole
CID 70501736
4-[2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]-2H-triazole
CID 70501768
4-[2-(4-chlorophenyl)-2-fluoro-3-(2H-triazol-4-yl)propyl]-2H-triazole
CID 70502062
4-[2-(4-chlorophenyl)-3-ethylsulfanyl-2-fluoropropyl]-2H-triazole
CID 70502252
4-[2-(4-chlorophenyl)-2-fluoro-2-(4-fluorophenyl)ethyl]-2H-triazole
CID 70502260
4-[2-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]-2H-triazole
CID 70502377
4-[2-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-2-fluoroethyl]-2H-triazole
CID 70502518
4-[2-(4-chlorophenyl)-2-fluoro-3-(4-fluorophenyl)propyl]-2H-triazole
CID 70502560
4-[2-(4-ethylphenyl)-2-fluoro-2-(4-fluorophenyl)ethyl]-2H-triazole
CID 70502685

Frequently Asked Questions

What is the IUPAC name of 4-[1,1-bis(4-chlorophenyl)-1-fluoropropan-2-yl]-2H-triazole?
The IUPAC name of 4-[1,1-bis(4-chlorophenyl)-1-fluoropropan-2-yl]-2H-triazole (CID 70461758) is 4-[1,1-bis(4-chlorophenyl)-1-fluoropropan-2-yl]-2H-triazole.
What is the SMILES notation for 4-[1,1-bis(4-chlorophenyl)-1-fluoropropan-2-yl]-2H-triazole?
The canonical SMILES for 4-[1,1-bis(4-chlorophenyl)-1-fluoropropan-2-yl]-2H-triazole is CC(c1cn[nH]n1)C(F)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[1,1-bis(4-chlorophenyl)-1-fluoropropan-2-yl]-2H-triazole?
The InChIKey is QSNUOYBURRSQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2FN3/c1-11(16-10-21-23-22-16)17(20,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-11H,1H3,(H,21,22,23).
What are the key properties of 4-[1,1-bis(4-chlorophenyl)-1-fluoropropan-2-yl]-2H-triazole?
4-[1,1-bis(4-chlorophenyl)-1-fluoropropan-2-yl]-2H-triazole has a molecular weight of 350.22 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1-bis(4-chlorophenyl)-1-fluoropropan-2-yl]-2H-triazole is sourced from PubChem (CID 70461758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).