1-chloro-5-(2-chloropropan-2-yl)-2-(trifluoromethyl)cyclohexa-1,3-diene

C10H11Cl2F3 — CID 141079828

IUPAC1-chloro-5-(2-chloropropan-2-yl)-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC(C)(Cl)C1C=CC(C(F)(F)F)=C(Cl)C1
InChIInChI=1S/C10H11Cl2F3/c1-9(2,12)6-3-4-7(8(11)5-6)10(13,14)15/h3-4,6H,5H2,1-2H3
InChIKeyPHAVWBRSQVFQFW-UHFFFAOYSA-N
MW259.10 g/mol
LogP4.64
Rot. Bonds1

About 1-chloro-5-(2-chloropropan-2-yl)-2-(trifluoromethyl)cyclohexa-1,3-diene

1-chloro-5-(2-chloropropan-2-yl)-2-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 141079828) has the molecular formula C10H11Cl2F3 and a molecular weight of 259.10 g/mol. Its IUPAC name is 1-chloro-5-(2-chloropropan-2-yl)-2-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-chloro-5-(2-chloropropan-2-yl)-2-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID141079828
Molecular FormulaC10H11Cl2F3
Molecular Weight259.10 g/mol
Exact Mass258.02
IUPAC Name1-chloro-5-(2-chloropropan-2-yl)-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC(C)(Cl)C1C=CC(C(F)(F)F)=C(Cl)C1
InChIInChI=1S/C10H11Cl2F3/c1-9(2,12)6-3-4-7(8(11)5-6)10(13,14)15/h3-4,6H,5H2,1-2H3
InChIKeyPHAVWBRSQVFQFW-UHFFFAOYSA-N
XLogP4.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-(2-chloropropan-2-yl)-2-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-chloro-5-(2-chloropropan-2-yl)-2-(trifluoromethyl)cyclohexa-1,3-diene (CID 141079828) is 1-chloro-5-(2-chloropropan-2-yl)-2-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-chloro-5-(2-chloropropan-2-yl)-2-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-chloro-5-(2-chloropropan-2-yl)-2-(trifluoromethyl)cyclohexa-1,3-diene is CC(C)(Cl)C1C=CC(C(F)(F)F)=C(Cl)C1.
What is the InChIKey of 1-chloro-5-(2-chloropropan-2-yl)-2-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is PHAVWBRSQVFQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2F3/c1-9(2,12)6-3-4-7(8(11)5-6)10(13,14)15/h3-4,6H,5H2,1-2H3.
What are the key properties of 1-chloro-5-(2-chloropropan-2-yl)-2-(trifluoromethyl)cyclohexa-1,3-diene?
1-chloro-5-(2-chloropropan-2-yl)-2-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 259.10 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-(2-chloropropan-2-yl)-2-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 141079828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).