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

C10H10ClF3O2 — CID 139918299

IUPACethyl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)C=C(Cl)CC1
InChIInChI=1S/C10H10ClF3O2/c1-2-16-9(15)7-4-3-6(11)5-8(7)10(12,13)14/h5H,2-4H2,1H3
InChIKeyHDOGVXYSEDCQPE-UHFFFAOYSA-N
MW254.63 g/mol
LogP3.32
Rot. Bonds2

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

ethyl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 139918299) has the molecular formula C10H10ClF3O2 and a molecular weight of 254.63 g/mol. Its IUPAC name is ethyl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
PubChem CID139918299
Molecular FormulaC10H10ClF3O2
Molecular Weight254.63 g/mol
Exact Mass254.03
IUPAC Nameethyl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)C=C(Cl)CC1
InChIInChI=1S/C10H10ClF3O2/c1-2-16-9(15)7-4-3-6(11)5-8(7)10(12,13)14/h5H,2-4H2,1H3
InChIKeyHDOGVXYSEDCQPE-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.63
LogP ≤ 53.32
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 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918305
Tert-butyl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918336
Propan-2-yl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918340
Ethyl 2-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3,3-dimethylcyclopropene-1-carboxylate
CID 151208450
Methyl 5,5-difluorocyclohexa-1,3-diene-1-carboxylate
CID 150388444
Ethyl 3,5,5-trifluorocyclohexa-1,3-diene-1-carboxylate
CID 150711103
Methyl 2-chloro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 162566411
Ethyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 9877668
2-methoxyethyl (6R)-2,4,6-trichlorocyclohexa-1,3-diene-1-carboxylate
CID 68026295
2,2,2-Trichloroethyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 137512060
Propan-2-yl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 139918253

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate (CID 139918299) is ethyl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=C(C(F)(F)F)C=C(Cl)CC1.
What is the InChIKey of ethyl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is HDOGVXYSEDCQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3O2/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-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
ethyl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 254.63 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 139918299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).