tert-butyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate

C12H14BrF3O2 — CID 139918289

IUPACtert-butyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(C(F)(F)F)C=C(Br)CC1
InChIInChI=1S/C12H14BrF3O2/c1-11(2,3)18-10(17)8-5-4-7(13)6-9(8)12(14,15)16/h6H,4-5H2,1-3H3
InChIKeyAJEYPWBKKOLQGT-UHFFFAOYSA-N
MW327.14 g/mol
LogP4.26
Rot. Bonds1

About tert-butyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate

tert-butyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 139918289) has the molecular formula C12H14BrF3O2 and a molecular weight of 327.14 g/mol. Its IUPAC name is tert-butyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
PubChem CID139918289
Molecular FormulaC12H14BrF3O2
Molecular Weight327.14 g/mol
Exact Mass326.01
IUPAC Nametert-butyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(C(F)(F)F)C=C(Br)CC1
InChIInChI=1S/C12H14BrF3O2/c1-11(2,3)18-10(17)8-5-4-7(13)6-9(8)12(14,15)16/h6H,4-5H2,1-3H3
InChIKeyAJEYPWBKKOLQGT-UHFFFAOYSA-N
XLogP4.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.14
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl-3-bromo-3-fluorobenzoate
CID 86601700
Methyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918285
Ethyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918293
Propan-2-yl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918303
Methyl 4-bromocyclohexa-1,3-diene-1-carboxylate
CID 123450663
Methyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 139918276
Ethyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 139918291
Tert-butyl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 139918296
Propan-2-yl 4-bromo-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 139918322
Ethyl 4-bromocyclohexa-1,3-diene-1-carboxylate
CID 144404002

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of tert-butyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate (CID 139918289) is tert-butyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate is CC(C)(C)OC(=O)C1=C(C(F)(F)F)C=C(Br)CC1.
What is the InChIKey of tert-butyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is AJEYPWBKKOLQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3O2/c1-11(2,3)18-10(17)8-5-4-7(13)6-9(8)12(14,15)16/h6H,4-5H2,1-3H3.
What are the key properties of tert-butyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
tert-butyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 327.14 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 139918289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).