1,1,1-trifluoropropan-2-yl cyclohexene-1-carboxylate

C10H13F3O2 — CID 69215349

IUPAC1,1,1-trifluoropropan-2-yl cyclohexene-1-carboxylate
SMILESCC(OC(=O)C1=CCCCC1)C(F)(F)F
InChIInChI=1S/C10H13F3O2/c1-7(10(11,12)13)15-9(14)8-5-3-2-4-6-8/h5,7H,2-4,6H2,1H3
InChIKeyMGTXNCZMUWNXGA-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.98
Rot. Bonds2

About 1,1,1-trifluoropropan-2-yl cyclohexene-1-carboxylate

1,1,1-trifluoropropan-2-yl cyclohexene-1-carboxylate (PubChem CID 69215349) has the molecular formula C10H13F3O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl cyclohexene-1-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl cyclohexene-1-carboxylate
PubChem CID69215349
Molecular FormulaC10H13F3O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Name1,1,1-trifluoropropan-2-yl cyclohexene-1-carboxylate
SMILESCC(OC(=O)C1=CCCCC1)C(F)(F)F
InChIInChI=1S/C10H13F3O2/c1-7(10(11,12)13)15-9(14)8-5-3-2-4-6-8/h5,7H,2-4,6H2,1H3
InChIKeyMGTXNCZMUWNXGA-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl cyclohexene-1-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl cyclohexene-1-carboxylate (CID 69215349) is 1,1,1-trifluoropropan-2-yl cyclohexene-1-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl cyclohexene-1-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl cyclohexene-1-carboxylate is CC(OC(=O)C1=CCCCC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl cyclohexene-1-carboxylate?
The InChIKey is MGTXNCZMUWNXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O2/c1-7(10(11,12)13)15-9(14)8-5-3-2-4-6-8/h5,7H,2-4,6H2,1H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl cyclohexene-1-carboxylate?
1,1,1-trifluoropropan-2-yl cyclohexene-1-carboxylate has a molecular weight of 222.21 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl cyclohexene-1-carboxylate is sourced from PubChem (CID 69215349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).