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

C11H12ClF3O2 — CID 139918340

IUPACpropan-2-yl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCC(C)OC(=O)C1=C(C(F)(F)F)C=C(Cl)CC1
InChIInChI=1S/C11H12ClF3O2/c1-6(2)17-10(16)8-4-3-7(12)5-9(8)11(13,14)15/h5-6H,3-4H2,1-2H3
InChIKeyHVPMJYNGGWSDLI-UHFFFAOYSA-N
MW268.66 g/mol
LogP3.71
Rot. Bonds2

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

propan-2-yl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 139918340) has the molecular formula C11H12ClF3O2 and a molecular weight of 268.66 g/mol. Its IUPAC name is propan-2-yl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
PubChem CID139918340
Molecular FormulaC11H12ClF3O2
Molecular Weight268.66 g/mol
Exact Mass268.05
IUPAC Namepropan-2-yl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
SMILESCC(C)OC(=O)C1=C(C(F)(F)F)C=C(Cl)CC1
InChIInChI=1S/C11H12ClF3O2/c1-6(2)17-10(16)8-4-3-7(12)5-9(8)11(13,14)15/h5-6H,3-4H2,1-2H3
InChIKeyHVPMJYNGGWSDLI-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.66
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3,5-dichloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxycyclohexa-1,3-diene-1-carboxylate
CID 68264682
Propan-2-yl 3,4,6-trifluorocyclohexa-1,3-diene-1-carboxylate
CID 70906971
Ethyl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918299
Propan-2-yl 4-bromo-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918303
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
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
Ethyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 9877668
Propan-2-yl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 139918253
Tert-butyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 139918307
Tert-butyl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate
CID 139918311

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of propan-2-yl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate (CID 139918340) is propan-2-yl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for propan-2-yl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate is CC(C)OC(=O)C1=C(C(F)(F)F)C=C(Cl)CC1.
What is the InChIKey of propan-2-yl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is HVPMJYNGGWSDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3O2/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-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate?
propan-2-yl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 268.66 g/mol, XLogP of 3.71, 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-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 139918340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).