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

C22H16Cl2F3NO4 — CID 90214676

IUPAC[3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl] hydrogen carbonate
SMILESCC(c1ccc(-c2cccc(OC(=O)O)c2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C22H16Cl2F3NO4/c1-12(21(31,22(25,26)27)15-7-8-28-19(24)11-15)17-6-5-14(10-18(17)23)13-3-2-4-16(9-13)32-20(29)30/h2-12,31H,1H3,(H,29,30)
InChIKeyMFCRIHBXQRBVCZ-UHFFFAOYSA-N
MW486.27 g/mol
LogP6.67
Rot. Bonds5

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

[3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl] hydrogen carbonate (PubChem CID 90214676) has the molecular formula C22H16Cl2F3NO4 and a molecular weight of 486.27 g/mol. Its IUPAC name is [3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl] hydrogen carbonate
PubChem CID90214676
Molecular FormulaC22H16Cl2F3NO4
Molecular Weight486.27 g/mol
Exact Mass485.04
IUPAC Name[3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl] hydrogen carbonate
SMILESCC(c1ccc(-c2cccc(OC(=O)O)c2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C22H16Cl2F3NO4/c1-12(21(31,22(25,26)27)15-7-8-28-19(24)11-15)17-6-5-14(10-18(17)23)13-3-2-4-16(9-13)32-20(29)30/h2-12,31H,1H3,(H,29,30)
InChIKeyMFCRIHBXQRBVCZ-UHFFFAOYSA-N
XLogP6.67
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.27
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl] hydrogen carbonate (CID 90214676) is [3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl] hydrogen carbonate is CC(c1ccc(-c2cccc(OC(=O)O)c2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F.
What is the InChIKey of [3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl] hydrogen carbonate?
The InChIKey is MFCRIHBXQRBVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F3NO4/c1-12(21(31,22(25,26)27)15-7-8-28-19(24)11-15)17-6-5-14(10-18(17)23)13-3-2-4-16(9-13)32-20(29)30/h2-12,31H,1H3,(H,29,30).
What are the key properties of [3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl] hydrogen carbonate?
[3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 486.27 g/mol, XLogP of 6.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 90214676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).