[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl] hydrogen carbonate

C16H12ClF4NO4 — CID 67023811

IUPAC[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl] hydrogen carbonate
SMILESCC(c1ccc(F)cc1Cl)C(O)(c1ccnc(OC(=O)O)c1)C(F)(F)F
InChIInChI=1S/C16H12ClF4NO4/c1-8(11-3-2-10(18)7-12(11)17)15(25,16(19,20)21)9-4-5-22-13(6-9)26-14(23)24/h2-8,25H,1H3,(H,23,24)
InChIKeyRSXYJTAZKKKGQO-UHFFFAOYSA-N
MW393.72 g/mol
LogP4.48
Rot. Bonds4

About [4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl] hydrogen carbonate

[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl] hydrogen carbonate (PubChem CID 67023811) has the molecular formula C16H12ClF4NO4 and a molecular weight of 393.72 g/mol. Its IUPAC name is [4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl] hydrogen carbonate
PubChem CID67023811
Molecular FormulaC16H12ClF4NO4
Molecular Weight393.72 g/mol
Exact Mass393.04
IUPAC Name[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl] hydrogen carbonate
SMILESCC(c1ccc(F)cc1Cl)C(O)(c1ccnc(OC(=O)O)c1)C(F)(F)F
InChIInChI=1S/C16H12ClF4NO4/c1-8(11-3-2-10(18)7-12(11)17)15(25,16(19,20)21)9-4-5-22-13(6-9)26-14(23)24/h2-8,25H,1H3,(H,23,24)
InChIKeyRSXYJTAZKKKGQO-UHFFFAOYSA-N
XLogP4.48
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.72
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl] hydrogen carbonate?
The IUPAC name of [4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl] hydrogen carbonate (CID 67023811) is [4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl] hydrogen carbonate.
What is the SMILES notation for [4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl] hydrogen carbonate?
The canonical SMILES for [4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl] hydrogen carbonate is CC(c1ccc(F)cc1Cl)C(O)(c1ccnc(OC(=O)O)c1)C(F)(F)F.
What is the InChIKey of [4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl] hydrogen carbonate?
The InChIKey is RSXYJTAZKKKGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF4NO4/c1-8(11-3-2-10(18)7-12(11)17)15(25,16(19,20)21)9-4-5-22-13(6-9)26-14(23)24/h2-8,25H,1H3,(H,23,24).
What are the key properties of [4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl] hydrogen carbonate?
[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl] hydrogen carbonate has a molecular weight of 393.72 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 67023811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).