1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanone

C21H21ClFN3O2 — CID 66704259

IUPAC1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanone
SMILESCC(=O)c1ccc(OCc2c(C(C)C)nnn2-c2c(F)cccc2Cl)cc1C
InChIInChI=1S/C21H21ClFN3O2/c1-12(2)20-19(11-28-15-8-9-16(14(4)27)13(3)10-15)26(25-24-20)21-17(22)6-5-7-18(21)23/h5-10,12H,11H2,1-4H3
InChIKeyWXVYVHTYSXWCOD-UHFFFAOYSA-N
MW401.87 g/mol
LogP5.27
Rot. Bonds6

About 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanone

1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanone (PubChem CID 66704259) has the molecular formula C21H21ClFN3O2 and a molecular weight of 401.87 g/mol. Its IUPAC name is 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanone
PubChem CID66704259
Molecular FormulaC21H21ClFN3O2
Molecular Weight401.87 g/mol
Exact Mass401.13
IUPAC Name1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanone
SMILESCC(=O)c1ccc(OCc2c(C(C)C)nnn2-c2c(F)cccc2Cl)cc1C
InChIInChI=1S/C21H21ClFN3O2/c1-12(2)20-19(11-28-15-8-9-16(14(4)27)13(3)10-15)26(25-24-20)21-17(22)6-5-7-18(21)23/h5-10,12H,11H2,1-4H3
InChIKeyWXVYVHTYSXWCOD-UHFFFAOYSA-N
XLogP5.27
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.87
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanone?
The IUPAC name of 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanone (CID 66704259) is 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanone.
What is the SMILES notation for 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanone?
The canonical SMILES for 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanone is CC(=O)c1ccc(OCc2c(C(C)C)nnn2-c2c(F)cccc2Cl)cc1C.
What is the InChIKey of 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanone?
The InChIKey is WXVYVHTYSXWCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O2/c1-12(2)20-19(11-28-15-8-9-16(14(4)27)13(3)10-15)26(25-24-20)21-17(22)6-5-7-18(21)23/h5-10,12H,11H2,1-4H3.
What are the key properties of 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanone?
1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanone has a molecular weight of 401.87 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanone is sourced from PubChem (CID 66704259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).