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

C9H8BrF3O2 — CID 139918285

IUPACmethyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)C=C(Br)CC1
InChIInChI=1S/C9H8BrF3O2/c1-15-8(14)6-3-2-5(10)4-7(6)9(11,12)13/h4H,2-3H2,1H3
InChIKeyFRCWOVZGZGRAOQ-UHFFFAOYSA-N
MW285.06 g/mol
LogP3.09
Rot. Bonds1

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

methyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 139918285) has the molecular formula C9H8BrF3O2 and a molecular weight of 285.06 g/mol. Its IUPAC name is methyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
PubChem CID139918285
Molecular FormulaC9H8BrF3O2
Molecular Weight285.06 g/mol
Exact Mass283.97
IUPAC Namemethyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)C=C(Br)CC1
InChIInChI=1S/C9H8BrF3O2/c1-15-8(14)6-3-2-5(10)4-7(6)9(11,12)13/h4H,2-3H2,1H3
InChIKeyFRCWOVZGZGRAOQ-UHFFFAOYSA-N
XLogP3.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.06
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl-3-bromo-3-fluorobenzoate
CID 86601700
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-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918303
Methyl 2-fluorocyclohexa-1,3-diene-1-carboxylate
CID 144284106
Methyl 6-(bromomethyl)-2-fluorocyclohexa-1,5-diene-1-carboxylate
CID 147388383
Methyl 3-bromo-5-(difluoromethyl)-6-methylcyclohexa-1,3-diene-1-carboxylate
CID 155426480
Methyl 5-fluoro-4-[(methylidene-lambda3-bromanyl)methyl]cyclohexa-1,3-diene-1-carboxylate
CID 163465497
Methyl 3-fluorocyclohexa-1,3-diene-1-carboxylate
CID 175844051
Methyl 5,5-difluorocyclohexa-1,3-diene-1-carboxylate
CID 150388444
Ethyl 3,5,5-trifluorocyclohexa-1,3-diene-1-carboxylate
CID 150711103
methyl (2E,4E)-5-bromo-2-methyl-4-(2,2,2-trifluoroethyl)hexa-2,4-dienoate
CID 162619384

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate (CID 139918285) is methyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=C(C(F)(F)F)C=C(Br)CC1.
What is the InChIKey of methyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is FRCWOVZGZGRAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3O2/c1-15-8(14)6-3-2-5(10)4-7(6)9(11,12)13/h4H,2-3H2,1H3.
What are the key properties of methyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
methyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 285.06 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 139918285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).