[3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl] hydrogen carbonate

C15H14ClF3O3 — CID 70519252

IUPAC[3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl] hydrogen carbonate
SMILESCC1(C)C(C=C(c2ccc(Cl)cc2)C(F)(F)F)C1OC(=O)O
InChIInChI=1S/C15H14ClF3O3/c1-14(2)11(12(14)22-13(20)21)7-10(15(17,18)19)8-3-5-9(16)6-4-8/h3-7,11-12H,1-2H3,(H,20,21)
InChIKeyIOHHFHZIEIXKAQ-UHFFFAOYSA-N
MW334.72 g/mol
LogP5.00
Rot. Bonds3

About [3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl] hydrogen carbonate

[3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl] hydrogen carbonate (PubChem CID 70519252) has the molecular formula C15H14ClF3O3 and a molecular weight of 334.72 g/mol. Its IUPAC name is [3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl] hydrogen carbonate
PubChem CID70519252
Molecular FormulaC15H14ClF3O3
Molecular Weight334.72 g/mol
Exact Mass334.06
IUPAC Name[3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl] hydrogen carbonate
SMILESCC1(C)C(C=C(c2ccc(Cl)cc2)C(F)(F)F)C1OC(=O)O
InChIInChI=1S/C15H14ClF3O3/c1-14(2)11(12(14)22-13(20)21)7-10(15(17,18)19)8-3-5-9(16)6-4-8/h3-7,11-12H,1-2H3,(H,20,21)
InChIKeyIOHHFHZIEIXKAQ-UHFFFAOYSA-N
XLogP5.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.72
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl] hydrogen carbonate?
The IUPAC name of [3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl] hydrogen carbonate (CID 70519252) is [3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl] hydrogen carbonate.
What is the SMILES notation for [3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl] hydrogen carbonate?
The canonical SMILES for [3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl] hydrogen carbonate is CC1(C)C(C=C(c2ccc(Cl)cc2)C(F)(F)F)C1OC(=O)O.
What is the InChIKey of [3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl] hydrogen carbonate?
The InChIKey is IOHHFHZIEIXKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3O3/c1-14(2)11(12(14)22-13(20)21)7-10(15(17,18)19)8-3-5-9(16)6-4-8/h3-7,11-12H,1-2H3,(H,20,21).
What are the key properties of [3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl] hydrogen carbonate?
[3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl] hydrogen carbonate has a molecular weight of 334.72 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl] hydrogen carbonate is sourced from PubChem (CID 70519252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).