(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoroacetate

C12H18F2O2 — CID 58225971

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoroacetate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C(F)F)C2
InChIInChI=1S/C12H18F2O2/c1-11(2)7-4-5-12(11,3)8(6-7)16-10(15)9(13)14/h7-9H,4-6H2,1-3H3
InChIKeyLGCLYEAJTQHQRE-UHFFFAOYSA-N
MW232.27 g/mol
LogP3.01
Rot. Bonds2

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoroacetate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoroacetate (PubChem CID 58225971) has the molecular formula C12H18F2O2 and a molecular weight of 232.27 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoroacetate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoroacetate
PubChem CID58225971
Molecular FormulaC12H18F2O2
Molecular Weight232.27 g/mol
Exact Mass232.13
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoroacetate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C(F)F)C2
InChIInChI=1S/C12H18F2O2/c1-11(2)7-4-5-12(11,3)8(6-7)16-10(15)9(13)14/h7-9H,4-6H2,1-3H3
InChIKeyLGCLYEAJTQHQRE-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-sulfanylpropanoate
CID 107018949
[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
CID 91748871
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3-tetrafluoropropanoate
CID 114033260
1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminopropanedioate
CID 54348246
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] hydrogen carbonate
CID 137480256
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-bromo-3-hydroxypropanoate
CID 166031079
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] cyclopropanecarboxylate
CID 140960699
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-2-aminopentanoate
CID 107565787
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-4-amino-2-hydroxybutanoate
CID 114007057
acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 118982093

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoroacetate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoroacetate (CID 58225971) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoroacetate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoroacetate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoroacetate is CC1(C)C2CCC1(C)C(OC(=O)C(F)F)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoroacetate?
The InChIKey is LGCLYEAJTQHQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O2/c1-11(2)7-4-5-12(11,3)8(6-7)16-10(15)9(13)14/h7-9H,4-6H2,1-3H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoroacetate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoroacetate has a molecular weight of 232.27 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoroacetate is sourced from PubChem (CID 58225971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).