trans-(6-fluoro-2-pyridinyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C15H14ClF4NO2 — CID 54192505

IUPACtrans-(6-fluoro-2-pyridinyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OCc2cccc(F)n2)[C@@H]1C=C(Cl)C(F)(F)F
InChIInChI=1S/C15H14ClF4NO2/c1-14(2)9(6-10(16)15(18,19)20)12(14)13(22)23-7-8-4-3-5-11(17)21-8/h3-6,9,12H,7H2,1-2H3/t9-,12-/m0/s1
InChIKeyPJMRASHBDGUHNH-CABZTGNLSA-N
MW351.73 g/mol
LogP4.22
Rot. Bonds4

About trans-(6-fluoro-2-pyridinyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-(6-fluoro-2-pyridinyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54192505) has the molecular formula C15H14ClF4NO2 and a molecular weight of 351.73 g/mol. Its IUPAC name is trans-(6-fluoro-2-pyridinyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(6-fluoro-2-pyridinyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID54192505
Molecular FormulaC15H14ClF4NO2
Molecular Weight351.73 g/mol
Exact Mass351.06
IUPAC Nametrans-(6-fluoro-2-pyridinyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OCc2cccc(F)n2)[C@@H]1C=C(Cl)C(F)(F)F
InChIInChI=1S/C15H14ClF4NO2/c1-14(2)9(6-10(16)15(18,19)20)12(14)13(22)23-7-8-4-3-5-11(17)21-8/h3-6,9,12H,7H2,1-2H3/t9-,12-/m0/s1
InChIKeyPJMRASHBDGUHNH-CABZTGNLSA-N
XLogP4.22
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.73
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(6-fluoro-2-pyridinyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-(6-fluoro-2-pyridinyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 54192505) is trans-(6-fluoro-2-pyridinyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-(6-fluoro-2-pyridinyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-(6-fluoro-2-pyridinyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C(=O)OCc2cccc(F)n2)[C@@H]1C=C(Cl)C(F)(F)F.
What is the InChIKey of trans-(6-fluoro-2-pyridinyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is PJMRASHBDGUHNH-CABZTGNLSA-N. The full InChI is InChI=1S/C15H14ClF4NO2/c1-14(2)9(6-10(16)15(18,19)20)12(14)13(22)23-7-8-4-3-5-11(17)21-8/h3-6,9,12H,7H2,1-2H3/t9-,12-/m0/s1.
What are the key properties of trans-(6-fluoro-2-pyridinyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-(6-fluoro-2-pyridinyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 351.73 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(6-fluoro-2-pyridinyl)methyl (1R,3R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54192505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).