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

C10H10BrF3O2 — CID 139918293

IUPACethyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)C=C(Br)CC1
InChIInChI=1S/C10H10BrF3O2/c1-2-16-9(15)7-4-3-6(11)5-8(7)10(12,13)14/h5H,2-4H2,1H3
InChIKeyNUEQSRIUTYNTRF-UHFFFAOYSA-N
MW299.09 g/mol
LogP3.48
Rot. Bonds2

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

ethyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 139918293) has the molecular formula C10H10BrF3O2 and a molecular weight of 299.09 g/mol. Its IUPAC name is ethyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
PubChem CID139918293
Molecular FormulaC10H10BrF3O2
Molecular Weight299.09 g/mol
Exact Mass297.98
IUPAC Nameethyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)C=C(Br)CC1
InChIInChI=1S/C10H10BrF3O2/c1-2-16-9(15)7-4-3-6(11)5-8(7)10(12,13)14/h5H,2-4H2,1H3
InChIKeyNUEQSRIUTYNTRF-UHFFFAOYSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.09
LogP ≤ 53.48
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
Ethyl 4-(bromomethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 118474536
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
Propan-2-yl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918303
Methyl 3-bromo-5-(difluoromethyl)-6-methylcyclohexa-1,3-diene-1-carboxylate
CID 155426480
Methyl 5,5-difluorocyclohexa-1,3-diene-1-carboxylate
CID 150388444
Ethyl 3,5,5-trifluorocyclohexa-1,3-diene-1-carboxylate
CID 150711103
1-O-ethyl 7-O-methyl (E)-3-bromo-6-methylidenehept-2-enedioate
CID 53483238
Ethyl 6-bromocyclohexa-1,3,4-triene-1-carboxylate
CID 87092106
Ethyl 4-bromo-2-methylcyclopenta-1,3-diene-1-carboxylate
CID 90258424

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate (CID 139918293) is ethyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=C(C(F)(F)F)C=C(Br)CC1.
What is the InChIKey of ethyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is NUEQSRIUTYNTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3O2/c1-2-16-9(15)7-4-3-6(11)5-8(7)10(12,13)14/h5H,2-4H2,1H3.
What are the key properties of ethyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
ethyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 299.09 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 139918293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).