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

C10H12ClF3 — CID 169127790

IUPAC3-chloro-1-propan-2-yl-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC(C)C1=C(C(F)(F)F)C(Cl)=CCC1
InChIInChI=1S/C10H12ClF3/c1-6(2)7-4-3-5-8(11)9(7)10(12,13)14/h5-6H,3-4H2,1-2H3
InChIKeyVOSBUHIFYRSWEM-UHFFFAOYSA-N
MW224.65 g/mol
LogP4.42
Rot. Bonds1

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

3-chloro-1-propan-2-yl-2-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 169127790) has the molecular formula C10H12ClF3 and a molecular weight of 224.65 g/mol. Its IUPAC name is 3-chloro-1-propan-2-yl-2-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name3-chloro-1-propan-2-yl-2-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID169127790
Molecular FormulaC10H12ClF3
Molecular Weight224.65 g/mol
Exact Mass224.06
IUPAC Name3-chloro-1-propan-2-yl-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC(C)C1=C(C(F)(F)F)C(Cl)=CCC1
InChIInChI=1S/C10H12ClF3/c1-6(2)7-4-3-5-8(11)9(7)10(12,13)14/h5-6H,3-4H2,1-2H3
InChIKeyVOSBUHIFYRSWEM-UHFFFAOYSA-N
XLogP4.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-propan-2-yl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 3-chloro-1-propan-2-yl-2-(trifluoromethyl)cyclohexa-1,3-diene (CID 169127790) is 3-chloro-1-propan-2-yl-2-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 3-chloro-1-propan-2-yl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 3-chloro-1-propan-2-yl-2-(trifluoromethyl)cyclohexa-1,3-diene is CC(C)C1=C(C(F)(F)F)C(Cl)=CCC1.
What is the InChIKey of 3-chloro-1-propan-2-yl-2-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is VOSBUHIFYRSWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF3/c1-6(2)7-4-3-5-8(11)9(7)10(12,13)14/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-chloro-1-propan-2-yl-2-(trifluoromethyl)cyclohexa-1,3-diene?
3-chloro-1-propan-2-yl-2-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 224.65 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-propan-2-yl-2-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 169127790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).