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

C10H12ClF3 — CID 173078189

IUPAC1-(1-chloropropan-2-yl)-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC(CCl)C1=C(C(F)(F)F)C=CCC1
InChIInChI=1S/C10H12ClF3/c1-7(6-11)8-4-2-3-5-9(8)10(12,13)14/h3,5,7H,2,4,6H2,1H3
InChIKeyIFUDINBMACCKCD-UHFFFAOYSA-N
MW224.65 g/mol
LogP4.07
Rot. Bonds2

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

1-(1-chloropropan-2-yl)-2-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 173078189) has the molecular formula C10H12ClF3 and a molecular weight of 224.65 g/mol. Its IUPAC name is 1-(1-chloropropan-2-yl)-2-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(1-chloropropan-2-yl)-2-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID173078189
Molecular FormulaC10H12ClF3
Molecular Weight224.65 g/mol
Exact Mass224.06
IUPAC Name1-(1-chloropropan-2-yl)-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC(CCl)C1=C(C(F)(F)F)C=CCC1
InChIInChI=1S/C10H12ClF3/c1-7(6-11)8-4-2-3-5-9(8)10(12,13)14/h3,5,7H,2,4,6H2,1H3
InChIKeyIFUDINBMACCKCD-UHFFFAOYSA-N
XLogP4.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 54.07
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-(1-chloropropan-2-yl)-2-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-(1-chloropropan-2-yl)-2-(trifluoromethyl)cyclohexa-1,3-diene (CID 173078189) is 1-(1-chloropropan-2-yl)-2-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-(1-chloropropan-2-yl)-2-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-(1-chloropropan-2-yl)-2-(trifluoromethyl)cyclohexa-1,3-diene is CC(CCl)C1=C(C(F)(F)F)C=CCC1.
What is the InChIKey of 1-(1-chloropropan-2-yl)-2-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is IFUDINBMACCKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF3/c1-7(6-11)8-4-2-3-5-9(8)10(12,13)14/h3,5,7H,2,4,6H2,1H3.
What are the key properties of 1-(1-chloropropan-2-yl)-2-(trifluoromethyl)cyclohexa-1,3-diene?
1-(1-chloropropan-2-yl)-2-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 224.65 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloropropan-2-yl)-2-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 173078189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).