1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]-2,2,2-trifluoroethanone

C12H8F5N3O — CID 102133031

IUPAC1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]-2,2,2-trifluoroethanone
SMILESCc1c(C(=O)C(F)(F)F)nnn1Cc1c(F)cccc1F
InChIInChI=1S/C12H8F5N3O/c1-6-10(11(21)12(15,16)17)18-19-20(6)5-7-8(13)3-2-4-9(7)14/h2-4H,5H2,1H3
InChIKeyRJEKJQZBXIGLCE-UHFFFAOYSA-N
MW305.21 g/mol
LogP2.66
Rot. Bonds3

About 1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]-2,2,2-trifluoroethanone

1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 102133031) has the molecular formula C12H8F5N3O and a molecular weight of 305.21 g/mol. Its IUPAC name is 1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID102133031
Molecular FormulaC12H8F5N3O
Molecular Weight305.21 g/mol
Exact Mass305.06
IUPAC Name1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]-2,2,2-trifluoroethanone
SMILESCc1c(C(=O)C(F)(F)F)nnn1Cc1c(F)cccc1F
InChIInChI=1S/C12H8F5N3O/c1-6-10(11(21)12(15,16)17)18-19-20(6)5-7-8(13)3-2-4-9(7)14/h2-4H,5H2,1H3
InChIKeyRJEKJQZBXIGLCE-UHFFFAOYSA-N
XLogP2.66
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2,6-difluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]ethan-1-one
CID 2804224
1-[(4-Fluorophenyl)methyl]-4-methyl-1H,6H,7H-[1,2,3]triazolo[4,5-D]pyridazin-7-one
CID 23606897
1-[1-(2,4-difluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]ethan-1-one
CID 2805499
1-(1-benzyl-1H-1,2,3-triazol-4-yl)ethan-1-one
CID 11622528
1-[5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]ethan-1-one
CID 11790593
1-[(2-fluorophenyl)methyl]-4-methyl-6H-triazolo[4,5-d]pyridazin-7-one
CID 23610254
1-(1-((4-fluorophenyl)methyl)-1H-1,2,3-triazol-4-yl)ethan-1-one
CID 75176210
1-Benzyl-5-Methyl-1H-1,2,3-Triazole-4-Carboxamide
CID 18526204
1-(2,4-difluorobenzyl)-5-ethyl-1H-1,2,3-triazole-4-carboxylic acid
CID 53193041
1-(1-Benzyl-3,5-dimethyl-1H-pyrazole-4-yl)-2,2,2-trifluoroethanone
CID 63753318
1-(1-Benzyl-5-methyl-1H-1,2,3-triazol-4-yl)ethanone
CID 2764583
(E)-1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 11756384

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]-2,2,2-trifluoroethanone (CID 102133031) is 1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]-2,2,2-trifluoroethanone is Cc1c(C(=O)C(F)(F)F)nnn1Cc1c(F)cccc1F.
What is the InChIKey of 1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is RJEKJQZBXIGLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F5N3O/c1-6-10(11(21)12(15,16)17)18-19-20(6)5-7-8(13)3-2-4-9(7)14/h2-4H,5H2,1H3.
What are the key properties of 1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 305.21 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,6-difluorophenyl)methyl]-5-methyltriazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 102133031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).