1,1,1,3-tetrafluoropropan-2-yl cyclohexa-1,3-diene-1-carboxylate

C10H10F4O2 — CID 162592283

IUPAC1,1,1,3-tetrafluoropropan-2-yl cyclohexa-1,3-diene-1-carboxylate
SMILESO=C(OC(CF)C(F)(F)F)C1=CC=CCC1
InChIInChI=1S/C10H10F4O2/c11-6-8(10(12,13)14)16-9(15)7-4-2-1-3-5-7/h1-2,4,8H,3,5-6H2
InChIKeyCBJAFRGGNIDJFB-UHFFFAOYSA-N
MW238.18 g/mol
LogP2.71
Rot. Bonds3

About 1,1,1,3-tetrafluoropropan-2-yl cyclohexa-1,3-diene-1-carboxylate

1,1,1,3-tetrafluoropropan-2-yl cyclohexa-1,3-diene-1-carboxylate (PubChem CID 162592283) has the molecular formula C10H10F4O2 and a molecular weight of 238.18 g/mol. Its IUPAC name is 1,1,1,3-tetrafluoropropan-2-yl cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3-tetrafluoropropan-2-yl cyclohexa-1,3-diene-1-carboxylate
PubChem CID162592283
Molecular FormulaC10H10F4O2
Molecular Weight238.18 g/mol
Exact Mass238.06
IUPAC Name1,1,1,3-tetrafluoropropan-2-yl cyclohexa-1,3-diene-1-carboxylate
SMILESO=C(OC(CF)C(F)(F)F)C1=CC=CCC1
InChIInChI=1S/C10H10F4O2/c11-6-8(10(12,13)14)16-9(15)7-4-2-1-3-5-7/h1-2,4,8H,3,5-6H2
InChIKeyCBJAFRGGNIDJFB-UHFFFAOYSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.18
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3-tetrafluoropropan-2-yl cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of 1,1,1,3-tetrafluoropropan-2-yl cyclohexa-1,3-diene-1-carboxylate (CID 162592283) is 1,1,1,3-tetrafluoropropan-2-yl cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for 1,1,1,3-tetrafluoropropan-2-yl cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for 1,1,1,3-tetrafluoropropan-2-yl cyclohexa-1,3-diene-1-carboxylate is O=C(OC(CF)C(F)(F)F)C1=CC=CCC1.
What is the InChIKey of 1,1,1,3-tetrafluoropropan-2-yl cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is CBJAFRGGNIDJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F4O2/c11-6-8(10(12,13)14)16-9(15)7-4-2-1-3-5-7/h1-2,4,8H,3,5-6H2.
What are the key properties of 1,1,1,3-tetrafluoropropan-2-yl cyclohexa-1,3-diene-1-carboxylate?
1,1,1,3-tetrafluoropropan-2-yl cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 238.18 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3-tetrafluoropropan-2-yl cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 162592283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).