(3-methyl-1-adamantyl) 2,2,2-trifluoroacetate

C13H17F3O2 — CID 14435654

IUPAC(3-methyl-1-adamantyl) 2,2,2-trifluoroacetate
SMILESCC12CC3CC(C1)CC(OC(=O)C(F)(F)F)(C3)C2
InChIInChI=1S/C13H17F3O2/c1-11-3-8-2-9(4-11)6-12(5-8,7-11)18-10(17)13(14,15)16/h8-9H,2-7H2,1H3
InChIKeyNCFQPEQMOVVFAR-UHFFFAOYSA-N
MW262.27 g/mol
LogP3.45
Rot. Bonds1

About (3-methyl-1-adamantyl) 2,2,2-trifluoroacetate

(3-methyl-1-adamantyl) 2,2,2-trifluoroacetate (PubChem CID 14435654) has the molecular formula C13H17F3O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is (3-methyl-1-adamantyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(3-methyl-1-adamantyl) 2,2,2-trifluoroacetate
PubChem CID14435654
Molecular FormulaC13H17F3O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name(3-methyl-1-adamantyl) 2,2,2-trifluoroacetate
SMILESCC12CC3CC(C1)CC(OC(=O)C(F)(F)F)(C3)C2
InChIInChI=1S/C13H17F3O2/c1-11-3-8-2-9(4-11)6-12(5-8,7-11)18-10(17)13(14,15)16/h8-9H,2-7H2,1H3
InChIKeyNCFQPEQMOVVFAR-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Adamantyl acetate
CID 519973
2-Methyladamantan-2-yl trifluoroacetate
CID 10635191
Adamantan-1-yl 2,2,2-trifluoroacetate
CID 10879458
2-(1-Adamantyl)propan-2-yl carbonofluoridate
CID 13314569
(3-Fluoro-1-adamantyl)methyl acetate
CID 23234393
3-Fluoro-1-trifluoroacetoxyadamantane
CID 53978294
3-Isopropyladamantan-1-yl trifluoroacetate
CID 117860129
(3-Fluoro-1-adamantyl) acetate
CID 21634592
Pentafluoropropionic acid, 2-(1-adamantyl)ethyl ester
CID 585178
1-Adamantylmethyl 2,2,2-trifluoroacetate
CID 12139794
Adamantan-1-ol;2,2,2-trifluoroacetic acid
CID 13766226
(2,4,6-Trifluoro-1-adamantyl) acetate
CID 20574235

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-adamantyl) 2,2,2-trifluoroacetate?
The IUPAC name of (3-methyl-1-adamantyl) 2,2,2-trifluoroacetate (CID 14435654) is (3-methyl-1-adamantyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (3-methyl-1-adamantyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (3-methyl-1-adamantyl) 2,2,2-trifluoroacetate is CC12CC3CC(C1)CC(OC(=O)C(F)(F)F)(C3)C2.
What is the InChIKey of (3-methyl-1-adamantyl) 2,2,2-trifluoroacetate?
The InChIKey is NCFQPEQMOVVFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O2/c1-11-3-8-2-9(4-11)6-12(5-8,7-11)18-10(17)13(14,15)16/h8-9H,2-7H2,1H3.
What are the key properties of (3-methyl-1-adamantyl) 2,2,2-trifluoroacetate?
(3-methyl-1-adamantyl) 2,2,2-trifluoroacetate has a molecular weight of 262.27 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-adamantyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 14435654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).