1,1,1-trifluoropropan-2-yl 3-hydroxyadamantane-1-carboxylate

C14H19F3O3 — CID 118258801

IUPAC1,1,1-trifluoropropan-2-yl 3-hydroxyadamantane-1-carboxylate
SMILESCC(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C14H19F3O3/c1-8(14(15,16)17)20-11(18)12-3-9-2-10(4-12)6-13(19,5-9)7-12/h8-10,19H,2-7H2,1H3
InChIKeyDJNSLCLMNQEAEZ-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.81
Rot. Bonds2

About 1,1,1-trifluoropropan-2-yl 3-hydroxyadamantane-1-carboxylate

1,1,1-trifluoropropan-2-yl 3-hydroxyadamantane-1-carboxylate (PubChem CID 118258801) has the molecular formula C14H19F3O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 3-hydroxyadamantane-1-carboxylate
PubChem CID118258801
Molecular FormulaC14H19F3O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC Name1,1,1-trifluoropropan-2-yl 3-hydroxyadamantane-1-carboxylate
SMILESCC(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C14H19F3O3/c1-8(14(15,16)17)20-11(18)12-3-9-2-10(4-12)6-13(19,5-9)7-12/h8-10,19H,2-7H2,1H3
InChIKeyDJNSLCLMNQEAEZ-UHFFFAOYSA-N
XLogP2.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 3-hydroxyadamantane-1-carboxylate (CID 118258801) is 1,1,1-trifluoropropan-2-yl 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 3-hydroxyadamantane-1-carboxylate is CC(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 3-hydroxyadamantane-1-carboxylate?
The InChIKey is DJNSLCLMNQEAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O3/c1-8(14(15,16)17)20-11(18)12-3-9-2-10(4-12)6-13(19,5-9)7-12/h8-10,19H,2-7H2,1H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 3-hydroxyadamantane-1-carboxylate?
1,1,1-trifluoropropan-2-yl 3-hydroxyadamantane-1-carboxylate has a molecular weight of 292.30 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 118258801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).