2-(1,2,4-triazol-1-yl)ethyl 2-fluoro-3-(trifluoromethyl)benzoate

C12H9F4N3O2 — CID 71860815

IUPAC2-(1,2,4-triazol-1-yl)ethyl 2-fluoro-3-(trifluoromethyl)benzoate
SMILESO=C(OCCn1cncn1)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C12H9F4N3O2/c13-10-8(2-1-3-9(10)12(14,15)16)11(20)21-5-4-19-7-17-6-18-19/h1-3,6-7H,4-5H2
InChIKeyKNHOMMDDYYANSU-UHFFFAOYSA-N
MW303.21 g/mol
LogP2.29
Rot. Bonds4

About 2-(1,2,4-triazol-1-yl)ethyl 2-fluoro-3-(trifluoromethyl)benzoate

2-(1,2,4-triazol-1-yl)ethyl 2-fluoro-3-(trifluoromethyl)benzoate (PubChem CID 71860815) has the molecular formula C12H9F4N3O2 and a molecular weight of 303.21 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-yl)ethyl 2-fluoro-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-yl)ethyl 2-fluoro-3-(trifluoromethyl)benzoate
PubChem CID71860815
Molecular FormulaC12H9F4N3O2
Molecular Weight303.21 g/mol
Exact Mass303.06
IUPAC Name2-(1,2,4-triazol-1-yl)ethyl 2-fluoro-3-(trifluoromethyl)benzoate
SMILESO=C(OCCn1cncn1)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C12H9F4N3O2/c13-10-8(2-1-3-9(10)12(14,15)16)11(20)21-5-4-19-7-17-6-18-19/h1-3,6-7H,4-5H2
InChIKeyKNHOMMDDYYANSU-UHFFFAOYSA-N
XLogP2.29
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methoxyethoxy)ethyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 115682836
tridecyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731222
2-(1,2,4-triazol-1-yl)ethyl 2-(dimethylamino)quinoline-4-carboxylate
CID 86797924
2-fluoro-3-(1,2,4-triazol-1-ylmethyl)benzenecarboximidamide
CID 107118050
2-fluoro-3-(trifluoromethyl)benzoyl chloride
CID 2737559
oxolan-2-ylmethyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 79884542
1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 12960128
cyclopentyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 79884769
2-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
CID 55180313
3,3-dimethylbutyl 2-fluoro-3-methylbenzoate
CID 81478597
1-ethoxypropan-2-yl 2-fluoro-3-(trifluoromethyl)benzoate
CID 103490942
2-fluoro-N-hydroxy-3-(trifluoromethyl)benzamide
CID 18696136

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-yl)ethyl 2-fluoro-3-(trifluoromethyl)benzoate?
The IUPAC name of 2-(1,2,4-triazol-1-yl)ethyl 2-fluoro-3-(trifluoromethyl)benzoate (CID 71860815) is 2-(1,2,4-triazol-1-yl)ethyl 2-fluoro-3-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-(1,2,4-triazol-1-yl)ethyl 2-fluoro-3-(trifluoromethyl)benzoate?
The canonical SMILES for 2-(1,2,4-triazol-1-yl)ethyl 2-fluoro-3-(trifluoromethyl)benzoate is O=C(OCCn1cncn1)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of 2-(1,2,4-triazol-1-yl)ethyl 2-fluoro-3-(trifluoromethyl)benzoate?
The InChIKey is KNHOMMDDYYANSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4N3O2/c13-10-8(2-1-3-9(10)12(14,15)16)11(20)21-5-4-19-7-17-6-18-19/h1-3,6-7H,4-5H2.
What are the key properties of 2-(1,2,4-triazol-1-yl)ethyl 2-fluoro-3-(trifluoromethyl)benzoate?
2-(1,2,4-triazol-1-yl)ethyl 2-fluoro-3-(trifluoromethyl)benzoate has a molecular weight of 303.21 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-yl)ethyl 2-fluoro-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 71860815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).