3-(1,1,1,3,3-pentafluoropropan-2-yloxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid

C12H13F5O4 — CID 58435947

IUPAC3-(1,1,1,3,3-pentafluoropropan-2-yloxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1C(=O)OC(C(F)F)C(F)(F)F
InChIInChI=1S/C12H13F5O4/c13-9(14)8(12(15,16)17)21-11(20)7-5-2-1-4(3-5)6(7)10(18)19/h4-9H,1-3H2,(H,18,19)
InChIKeyFZGWQWBAENIFFC-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.47
Rot. Bonds4

About 3-(1,1,1,3,3-pentafluoropropan-2-yloxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid

3-(1,1,1,3,3-pentafluoropropan-2-yloxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 58435947) has the molecular formula C12H13F5O4 and a molecular weight of 316.22 g/mol. Its IUPAC name is 3-(1,1,1,3,3-pentafluoropropan-2-yloxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,1,1,3,3-pentafluoropropan-2-yloxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID58435947
Molecular FormulaC12H13F5O4
Molecular Weight316.22 g/mol
Exact Mass316.07
IUPAC Name3-(1,1,1,3,3-pentafluoropropan-2-yloxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1C(=O)OC(C(F)F)C(F)(F)F
InChIInChI=1S/C12H13F5O4/c13-9(14)8(12(15,16)17)21-11(20)7-5-2-1-4(3-5)6(7)10(18)19/h4-9H,1-3H2,(H,18,19)
InChIKeyFZGWQWBAENIFFC-UHFFFAOYSA-N
XLogP2.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1,3,3-pentafluoropropan-2-yloxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(1,1,1,3,3-pentafluoropropan-2-yloxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 58435947) is 3-(1,1,1,3,3-pentafluoropropan-2-yloxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(1,1,1,3,3-pentafluoropropan-2-yloxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(1,1,1,3,3-pentafluoropropan-2-yloxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(C2)C1C(=O)OC(C(F)F)C(F)(F)F.
What is the InChIKey of 3-(1,1,1,3,3-pentafluoropropan-2-yloxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is FZGWQWBAENIFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5O4/c13-9(14)8(12(15,16)17)21-11(20)7-5-2-1-4(3-5)6(7)10(18)19/h4-9H,1-3H2,(H,18,19).
What are the key properties of 3-(1,1,1,3,3-pentafluoropropan-2-yloxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
3-(1,1,1,3,3-pentafluoropropan-2-yloxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 316.22 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1,3,3-pentafluoropropan-2-yloxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 58435947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).