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

C10H12BrF3 — CID 166483065

IUPAC2-bromo-1-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC(C)C1=C(Br)C=C(C(F)(F)F)CC1
InChIInChI=1S/C10H12BrF3/c1-6(2)8-4-3-7(5-9(8)11)10(12,13)14/h5-6H,3-4H2,1-2H3
InChIKeyHCLWMIAQAKQIQZ-UHFFFAOYSA-N
MW269.10 g/mol
LogP4.57
Rot. Bonds1

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

2-bromo-1-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 166483065) has the molecular formula C10H12BrF3 and a molecular weight of 269.10 g/mol. Its IUPAC name is 2-bromo-1-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-bromo-1-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID166483065
Molecular FormulaC10H12BrF3
Molecular Weight269.10 g/mol
Exact Mass268.01
IUPAC Name2-bromo-1-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC(C)C1=C(Br)C=C(C(F)(F)F)CC1
InChIInChI=1S/C10H12BrF3/c1-6(2)8-4-3-7(5-9(8)11)10(12,13)14/h5-6H,3-4H2,1-2H3
InChIKeyHCLWMIAQAKQIQZ-UHFFFAOYSA-N
XLogP4.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-bromo-1-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene (CID 166483065) is 2-bromo-1-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-bromo-1-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-bromo-1-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene is CC(C)C1=C(Br)C=C(C(F)(F)F)CC1.
What is the InChIKey of 2-bromo-1-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is HCLWMIAQAKQIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF3/c1-6(2)8-4-3-7(5-9(8)11)10(12,13)14/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-bromo-1-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene?
2-bromo-1-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 269.10 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 166483065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).