(1S,3Z,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one

C12H15F3O2 — CID 98154065

IUPAC(1S,3Z,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C(\O)C(F)(F)F
InChIInChI=1S/C12H15F3O2/c1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15/h6,17H,4-5H2,1-3H3/b9-7-/t6-,11-/m1/s1
InChIKeyVTCJAHCGQQPSAH-IDRQQSGSSA-N
MW248.24 g/mol
LogP3.39
Rot. Bonds

About (1S,3Z,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one

(1S,3Z,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one (PubChem CID 98154065) has the molecular formula C12H15F3O2 and a molecular weight of 248.24 g/mol. Its IUPAC name is (1S,3Z,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3Z,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one
PubChem CID98154065
Molecular FormulaC12H15F3O2
Molecular Weight248.24 g/mol
Exact Mass248.10
IUPAC Name(1S,3Z,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C(\O)C(F)(F)F
InChIInChI=1S/C12H15F3O2/c1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15/h6,17H,4-5H2,1-3H3/b9-7-/t6-,11-/m1/s1
InChIKeyVTCJAHCGQQPSAH-IDRQQSGSSA-N
XLogP3.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3Z,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3Z,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one (CID 98154065) is (1S,3Z,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3Z,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3Z,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C(\O)C(F)(F)F.
What is the InChIKey of (1S,3Z,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one?
The InChIKey is VTCJAHCGQQPSAH-IDRQQSGSSA-N. The full InChI is InChI=1S/C12H15F3O2/c1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15/h6,17H,4-5H2,1-3H3/b9-7-/t6-,11-/m1/s1.
What are the key properties of (1S,3Z,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one?
(1S,3Z,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one has a molecular weight of 248.24 g/mol, XLogP of 3.39, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3Z,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 98154065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).