1-propan-2-yl-3-(trifluoromethyl)cycloheptene

C11H17F3 — CID 163955394

IUPAC1-propan-2-yl-3-(trifluoromethyl)cycloheptene
SMILESCC(C)C1=CC(C(F)(F)F)CCCC1
InChIInChI=1S/C11H17F3/c1-8(2)9-5-3-4-6-10(7-9)11(12,13)14/h7-8,10H,3-6H2,1-2H3
InChIKeySCXCKEHEJJUCSF-UHFFFAOYSA-N
MW206.25 g/mol
LogP4.32
Rot. Bonds1

About 1-propan-2-yl-3-(trifluoromethyl)cycloheptene

1-propan-2-yl-3-(trifluoromethyl)cycloheptene (PubChem CID 163955394) has the molecular formula C11H17F3 and a molecular weight of 206.25 g/mol. Its IUPAC name is 1-propan-2-yl-3-(trifluoromethyl)cycloheptene.

Molecular Properties

Compound Name1-propan-2-yl-3-(trifluoromethyl)cycloheptene
PubChem CID163955394
Molecular FormulaC11H17F3
Molecular Weight206.25 g/mol
Exact Mass206.13
IUPAC Name1-propan-2-yl-3-(trifluoromethyl)cycloheptene
SMILESCC(C)C1=CC(C(F)(F)F)CCCC1
InChIInChI=1S/C11H17F3/c1-8(2)9-5-3-4-6-10(7-9)11(12,13)14/h7-8,10H,3-6H2,1-2H3
InChIKeySCXCKEHEJJUCSF-UHFFFAOYSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-(trifluoromethyl)cycloheptene?
The IUPAC name of 1-propan-2-yl-3-(trifluoromethyl)cycloheptene (CID 163955394) is 1-propan-2-yl-3-(trifluoromethyl)cycloheptene.
What is the SMILES notation for 1-propan-2-yl-3-(trifluoromethyl)cycloheptene?
The canonical SMILES for 1-propan-2-yl-3-(trifluoromethyl)cycloheptene is CC(C)C1=CC(C(F)(F)F)CCCC1.
What is the InChIKey of 1-propan-2-yl-3-(trifluoromethyl)cycloheptene?
The InChIKey is SCXCKEHEJJUCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3/c1-8(2)9-5-3-4-6-10(7-9)11(12,13)14/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 1-propan-2-yl-3-(trifluoromethyl)cycloheptene?
1-propan-2-yl-3-(trifluoromethyl)cycloheptene has a molecular weight of 206.25 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-(trifluoromethyl)cycloheptene is sourced from PubChem (CID 163955394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).