1-chloro-3-(1,1-difluoroethyl)-6-propan-2-ylcyclohexa-1,3-diene

C11H15ClF2 — CID 70841603

IUPAC1-chloro-3-(1,1-difluoroethyl)-6-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1CC=C(C(C)(F)F)C=C1Cl
InChIInChI=1S/C11H15ClF2/c1-7(2)9-5-4-8(6-10(9)12)11(3,13)14/h4,6-7,9H,5H2,1-3H3
InChIKeyJQQFKOIRJOZHQV-UHFFFAOYSA-N
MW220.69 g/mol
LogP4.37
Rot. Bonds2

About 1-chloro-3-(1,1-difluoroethyl)-6-propan-2-ylcyclohexa-1,3-diene

1-chloro-3-(1,1-difluoroethyl)-6-propan-2-ylcyclohexa-1,3-diene (PubChem CID 70841603) has the molecular formula C11H15ClF2 and a molecular weight of 220.69 g/mol. Its IUPAC name is 1-chloro-3-(1,1-difluoroethyl)-6-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-chloro-3-(1,1-difluoroethyl)-6-propan-2-ylcyclohexa-1,3-diene
PubChem CID70841603
Molecular FormulaC11H15ClF2
Molecular Weight220.69 g/mol
Exact Mass220.08
IUPAC Name1-chloro-3-(1,1-difluoroethyl)-6-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1CC=C(C(C)(F)F)C=C1Cl
InChIInChI=1S/C11H15ClF2/c1-7(2)9-5-4-8(6-10(9)12)11(3,13)14/h4,6-7,9H,5H2,1-3H3
InChIKeyJQQFKOIRJOZHQV-UHFFFAOYSA-N
XLogP4.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.69
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(1,1-difluoroethyl)-6-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 1-chloro-3-(1,1-difluoroethyl)-6-propan-2-ylcyclohexa-1,3-diene (CID 70841603) is 1-chloro-3-(1,1-difluoroethyl)-6-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 1-chloro-3-(1,1-difluoroethyl)-6-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 1-chloro-3-(1,1-difluoroethyl)-6-propan-2-ylcyclohexa-1,3-diene is CC(C)C1CC=C(C(C)(F)F)C=C1Cl.
What is the InChIKey of 1-chloro-3-(1,1-difluoroethyl)-6-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is JQQFKOIRJOZHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClF2/c1-7(2)9-5-4-8(6-10(9)12)11(3,13)14/h4,6-7,9H,5H2,1-3H3.
What are the key properties of 1-chloro-3-(1,1-difluoroethyl)-6-propan-2-ylcyclohexa-1,3-diene?
1-chloro-3-(1,1-difluoroethyl)-6-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 220.69 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(1,1-difluoroethyl)-6-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 70841603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).