propan-2-yl 3,4,6-trifluorocyclohexa-1,3-diene-1-carboxylate

C10H11F3O2 — CID 70906971

IUPACpropan-2-yl 3,4,6-trifluorocyclohexa-1,3-diene-1-carboxylate
SMILESCC(C)OC(=O)C1=CC(F)=C(F)CC1F
InChIInChI=1S/C10H11F3O2/c1-5(2)15-10(14)6-3-8(12)9(13)4-7(6)11/h3,5,7H,4H2,1-2H3
InChIKeyAYCJDNUNNGCKPZ-UHFFFAOYSA-N
MW220.19 g/mol
LogP2.76
Rot. Bonds2

About propan-2-yl 3,4,6-trifluorocyclohexa-1,3-diene-1-carboxylate

propan-2-yl 3,4,6-trifluorocyclohexa-1,3-diene-1-carboxylate (PubChem CID 70906971) has the molecular formula C10H11F3O2 and a molecular weight of 220.19 g/mol. Its IUPAC name is propan-2-yl 3,4,6-trifluorocyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3,4,6-trifluorocyclohexa-1,3-diene-1-carboxylate
PubChem CID70906971
Molecular FormulaC10H11F3O2
Molecular Weight220.19 g/mol
Exact Mass220.07
IUPAC Namepropan-2-yl 3,4,6-trifluorocyclohexa-1,3-diene-1-carboxylate
SMILESCC(C)OC(=O)C1=CC(F)=C(F)CC1F
InChIInChI=1S/C10H11F3O2/c1-5(2)15-10(14)6-3-8(12)9(13)4-7(6)11/h3,5,7H,4H2,1-2H3
InChIKeyAYCJDNUNNGCKPZ-UHFFFAOYSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3,4,6-trifluorocyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of propan-2-yl 3,4,6-trifluorocyclohexa-1,3-diene-1-carboxylate (CID 70906971) is propan-2-yl 3,4,6-trifluorocyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for propan-2-yl 3,4,6-trifluorocyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for propan-2-yl 3,4,6-trifluorocyclohexa-1,3-diene-1-carboxylate is CC(C)OC(=O)C1=CC(F)=C(F)CC1F.
What is the InChIKey of propan-2-yl 3,4,6-trifluorocyclohexa-1,3-diene-1-carboxylate?
The InChIKey is AYCJDNUNNGCKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O2/c1-5(2)15-10(14)6-3-8(12)9(13)4-7(6)11/h3,5,7H,4H2,1-2H3.
What are the key properties of propan-2-yl 3,4,6-trifluorocyclohexa-1,3-diene-1-carboxylate?
propan-2-yl 3,4,6-trifluorocyclohexa-1,3-diene-1-carboxylate has a molecular weight of 220.19 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3,4,6-trifluorocyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 70906971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).