tert-butyl 2-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]acetate

C14H16F2N4O2 — CID 158468431

IUPACtert-butyl 2-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]acetate
SMILESCC(C)(C)OC(=O)Cc1cnc(-n2nccn2)c(C(F)F)c1
InChIInChI=1S/C14H16F2N4O2/c1-14(2,3)22-11(21)7-9-6-10(12(15)16)13(17-8-9)20-18-4-5-19-20/h4-6,8,12H,7H2,1-3H3
InChIKeySCNPHSUQGJTKQD-UHFFFAOYSA-N
MW310.30 g/mol
LogP2.48
Rot. Bonds4

About tert-butyl 2-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]acetate

tert-butyl 2-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]acetate (PubChem CID 158468431) has the molecular formula C14H16F2N4O2 and a molecular weight of 310.30 g/mol. Its IUPAC name is tert-butyl 2-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]acetate
PubChem CID158468431
Molecular FormulaC14H16F2N4O2
Molecular Weight310.30 g/mol
Exact Mass310.12
IUPAC Nametert-butyl 2-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]acetate
SMILESCC(C)(C)OC(=O)Cc1cnc(-n2nccn2)c(C(F)F)c1
InChIInChI=1S/C14H16F2N4O2/c1-14(2,3)22-11(21)7-9-6-10(12(15)16)13(17-8-9)20-18-4-5-19-20/h4-6,8,12H,7H2,1-3H3
InChIKeySCNPHSUQGJTKQD-UHFFFAOYSA-N
XLogP2.48
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-Propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetic acid
CID 69644242
ethyl {3-isopropyl-1-[5-(trifluoromethyl)-2-pyridyl]-1H-pyrazol-4-yl}acetate
CID 86606330
tert-butyl 2-(5-fluoro-6-(1H-tetrazol-1-yl)pyridin-3-yl)acetate
CID 89619238
Tert-butyl 2-[6-[2,2-difluoroethyl(methyl)amino]pyridin-3-yl]acetate
CID 118560206
Tert-butyl 2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]acetate
CID 118560301
Tert-butyl 2-[6-(3,3-difluoropyrrolidin-1-yl)pyridin-3-yl]acetate
CID 118560331
tert-butyl 2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]acetate
CID 126740668
tert-butyl 2-[6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]acetate
CID 140862988
Methyl 2-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]acetate
CID 150718635
2-[6-(4-Fluoropyrazol-1-yl)-3-pyridinyl]acetic acid
CID 151787483
Methyl 2-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]propanoate
CID 154640368
2-[6-(4-Fluoropyrazol-1-yl)-3-pyridinyl]propanoic acid
CID 154640377

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]acetate?
The IUPAC name of tert-butyl 2-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]acetate (CID 158468431) is tert-butyl 2-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]acetate.
What is the SMILES notation for tert-butyl 2-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]acetate?
The canonical SMILES for tert-butyl 2-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]acetate is CC(C)(C)OC(=O)Cc1cnc(-n2nccn2)c(C(F)F)c1.
What is the InChIKey of tert-butyl 2-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]acetate?
The InChIKey is SCNPHSUQGJTKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4O2/c1-14(2,3)22-11(21)7-9-6-10(12(15)16)13(17-8-9)20-18-4-5-19-20/h4-6,8,12H,7H2,1-3H3.
What are the key properties of tert-butyl 2-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]acetate?
tert-butyl 2-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]acetate has a molecular weight of 310.30 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]acetate is sourced from PubChem (CID 158468431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).