1,3,5-trifluoro-2-(2-methylpropyl)cyclohexa-1,3-diene

C10H13F3 — CID 170072177

IUPAC1,3,5-trifluoro-2-(2-methylpropyl)cyclohexa-1,3-diene
SMILESCC(C)CC1=C(F)CC(F)C=C1F
InChIInChI=1S/C10H13F3/c1-6(2)3-8-9(12)4-7(11)5-10(8)13/h4,6-7H,3,5H2,1-2H3
InChIKeyDSMRTYCHYNGWJA-UHFFFAOYSA-N
MW190.21 g/mol
LogP3.85
Rot. Bonds2

About 1,3,5-trifluoro-2-(2-methylpropyl)cyclohexa-1,3-diene

1,3,5-trifluoro-2-(2-methylpropyl)cyclohexa-1,3-diene (PubChem CID 170072177) has the molecular formula C10H13F3 and a molecular weight of 190.21 g/mol. Its IUPAC name is 1,3,5-trifluoro-2-(2-methylpropyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1,3,5-trifluoro-2-(2-methylpropyl)cyclohexa-1,3-diene
PubChem CID170072177
Molecular FormulaC10H13F3
Molecular Weight190.21 g/mol
Exact Mass190.10
IUPAC Name1,3,5-trifluoro-2-(2-methylpropyl)cyclohexa-1,3-diene
SMILESCC(C)CC1=C(F)CC(F)C=C1F
InChIInChI=1S/C10H13F3/c1-6(2)3-8-9(12)4-7(11)5-10(8)13/h4,6-7H,3,5H2,1-2H3
InChIKeyDSMRTYCHYNGWJA-UHFFFAOYSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.21
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trifluoro-2-(2-methylpropyl)cyclohexa-1,3-diene?
The IUPAC name of 1,3,5-trifluoro-2-(2-methylpropyl)cyclohexa-1,3-diene (CID 170072177) is 1,3,5-trifluoro-2-(2-methylpropyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1,3,5-trifluoro-2-(2-methylpropyl)cyclohexa-1,3-diene?
The canonical SMILES for 1,3,5-trifluoro-2-(2-methylpropyl)cyclohexa-1,3-diene is CC(C)CC1=C(F)CC(F)C=C1F.
What is the InChIKey of 1,3,5-trifluoro-2-(2-methylpropyl)cyclohexa-1,3-diene?
The InChIKey is DSMRTYCHYNGWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3/c1-6(2)3-8-9(12)4-7(11)5-10(8)13/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 1,3,5-trifluoro-2-(2-methylpropyl)cyclohexa-1,3-diene?
1,3,5-trifluoro-2-(2-methylpropyl)cyclohexa-1,3-diene has a molecular weight of 190.21 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trifluoro-2-(2-methylpropyl)cyclohexa-1,3-diene is sourced from PubChem (CID 170072177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).