(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate

C14H21F3O2 — CID 20756289

IUPAC(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1(C)CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C14H21F3O2/c1-4-12(2,14(15,16)17)11(18)19-13(3)8-9-5-6-10(13)7-9/h9-10H,4-8H2,1-3H3
InChIKeyPCONQXPDINRXFM-UHFFFAOYSA-N
MW278.31 g/mol
LogP4.09
Rot. Bonds3

About (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate

(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 20756289) has the molecular formula C14H21F3O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID20756289
Molecular FormulaC14H21F3O2
Molecular Weight278.31 g/mol
Exact Mass278.15
IUPAC Name(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC1(C)CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C14H21F3O2/c1-4-12(2,14(15,16)17)11(18)19-13(3)8-9-5-6-10(13)7-9/h9-10H,4-8H2,1-3H3
InChIKeyPCONQXPDINRXFM-UHFFFAOYSA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Isoborneol, trifluoroacetate (ester)
CID 550211
1,3,3-Trimethylbicyclo[2.2.1]heptan-2-YL 3-methylbutanoate
CID 108377
Isoborneol,heptafluorobutyrate (ester)
CID 565263
Borneol, pentafluoropropionate
CID 91700645
Butanoic acid, 1,3,3-trimethylbicyclo[2.2.1]hept-2-yl ester
CID 106867
Exo-methyl-bicyclo[2.2.1]heptyl trifluoroacetate
CID 129809139
(2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 6,6,6-trifluorohexanoate
CID 171341988
(2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 6,6-difluorohexanoate
CID 171341996
Trimethylbicyclo[2.2.1]hept-2-yl acetate
CID 22179200
Trifluoroacetyl-alpha-fenchol
CID 556853
Trifluoroacetyl-epiisoborneol
CID 564724
Trifluoroacetyl-camphenilol
CID 578869

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate (CID 20756289) is (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC1(C)CC2CCC1C2)C(F)(F)F.
What is the InChIKey of (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is PCONQXPDINRXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3O2/c1-4-12(2,14(15,16)17)11(18)19-13(3)8-9-5-6-10(13)7-9/h9-10H,4-8H2,1-3H3.
What are the key properties of (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate?
(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 278.31 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 20756289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).