tert-butyl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate

C12H14ClF3N2O4 — CID 155729107

IUPACtert-butyl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1c(C(O)(O)C(F)(F)F)ccnc1Cl
InChIInChI=1S/C12H14ClF3N2O4/c1-10(2,3)22-9(19)18-7-6(4-5-17-8(7)13)11(20,21)12(14,15)16/h4-5,20-21H,1-3H3,(H,18,19)
InChIKeyKFURVOPCCFERLA-UHFFFAOYSA-N
MW342.70 g/mol
LogP2.78
Rot. Bonds2

About tert-butyl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate

tert-butyl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate (PubChem CID 155729107) has the molecular formula C12H14ClF3N2O4 and a molecular weight of 342.70 g/mol. Its IUPAC name is tert-butyl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate
PubChem CID155729107
Molecular FormulaC12H14ClF3N2O4
Molecular Weight342.70 g/mol
Exact Mass342.06
IUPAC Nametert-butyl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1c(C(O)(O)C(F)(F)F)ccnc1Cl
InChIInChI=1S/C12H14ClF3N2O4/c1-10(2,3)22-9(19)18-7-6(4-5-17-8(7)13)11(20,21)12(14,15)16/h4-5,20-21H,1-3H3,(H,18,19)
InChIKeyKFURVOPCCFERLA-UHFFFAOYSA-N
XLogP2.78
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.70
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate (CID 155729107) is tert-butyl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1c(C(O)(O)C(F)(F)F)ccnc1Cl.
What is the InChIKey of tert-butyl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate?
The InChIKey is KFURVOPCCFERLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O4/c1-10(2,3)22-9(19)18-7-6(4-5-17-8(7)13)11(20,21)12(14,15)16/h4-5,20-21H,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate?
tert-butyl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate has a molecular weight of 342.70 g/mol, XLogP of 2.78, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-chloro-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 155729107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).