propan-2-yl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate

C11H12BrF3O2 — CID 139918303

IUPACpropan-2-yl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCC(C)OC(=O)C1=C(C(F)(F)F)C=C(Br)CC1
InChIInChI=1S/C11H12BrF3O2/c1-6(2)17-10(16)8-4-3-7(12)5-9(8)11(13,14)15/h5-6H,3-4H2,1-2H3
InChIKeyUKPWNJMUPBQYSJ-UHFFFAOYSA-N
MW313.11 g/mol
LogP3.87
Rot. Bonds2

About propan-2-yl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate

propan-2-yl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 139918303) has the molecular formula C11H12BrF3O2 and a molecular weight of 313.11 g/mol. Its IUPAC name is propan-2-yl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
PubChem CID139918303
Molecular FormulaC11H12BrF3O2
Molecular Weight313.11 g/mol
Exact Mass312.00
IUPAC Namepropan-2-yl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCC(C)OC(=O)C1=C(C(F)(F)F)C=C(Br)CC1
InChIInChI=1S/C11H12BrF3O2/c1-6(2)17-10(16)8-4-3-7(12)5-9(8)11(13,14)15/h5-6H,3-4H2,1-2H3
InChIKeyUKPWNJMUPBQYSJ-UHFFFAOYSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.11
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Propan-2-yl 3,4,6-trifluorocyclohexa-1,3-diene-1-carboxylate
CID 70906971
Methyl-3-bromo-3-fluorobenzoate
CID 86601700
Methyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918285
Tert-butyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918289
Ethyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918293
Propan-2-yl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918340
Ethyl 3,5,5-trifluorocyclohexa-1,3-diene-1-carboxylate
CID 150711103
1,1,1,3-Tetrafluoropropan-2-yl cyclohexa-1,3-diene-1-carboxylate
CID 162592283
3-bromo-2-[(Z)-2-bromoprop-1-enyl]-4-propyl-2H-furan-5-one
CID 56836366
3-bromo-2-(2-bromoprop-1-enyl)-4-propyl-2H-furan-5-one
CID 76417017
Methyl 4-bromocyclohexa-1,3-diene-1-carboxylate
CID 123450663
Methyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 139918276

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of propan-2-yl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate (CID 139918303) is propan-2-yl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for propan-2-yl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate is CC(C)OC(=O)C1=C(C(F)(F)F)C=C(Br)CC1.
What is the InChIKey of propan-2-yl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is UKPWNJMUPBQYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3O2/c1-6(2)17-10(16)8-4-3-7(12)5-9(8)11(13,14)15/h5-6H,3-4H2,1-2H3.
What are the key properties of propan-2-yl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
propan-2-yl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 313.11 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 139918303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).