7-[2-(1-cyclopropylethenyl)-1-methylcyclopropyl]-3-(trifluoromethyl)cyclohepta-1,3,5-triene

C17H19F3 — CID 90760456

IUPAC7-[2-(1-cyclopropylethenyl)-1-methylcyclopropyl]-3-(trifluoromethyl)cyclohepta-1,3,5-triene
SMILESC=C(C1CC1)C1CC1(C)C1C=CC=C(C(F)(F)F)C=C1
InChIInChI=1S/C17H19F3/c1-11(12-6-7-12)15-10-16(15,2)13-4-3-5-14(9-8-13)17(18,19)20/h3-5,8-9,12-13,15H,1,6-7,10H2,2H3
InChIKeyNOMUVPVHZXNVRK-UHFFFAOYSA-N
MW280.33 g/mol
LogP5.21
Rot. Bonds3

About 7-[2-(1-cyclopropylethenyl)-1-methylcyclopropyl]-3-(trifluoromethyl)cyclohepta-1,3,5-triene

7-[2-(1-cyclopropylethenyl)-1-methylcyclopropyl]-3-(trifluoromethyl)cyclohepta-1,3,5-triene (PubChem CID 90760456) has the molecular formula C17H19F3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 7-[2-(1-cyclopropylethenyl)-1-methylcyclopropyl]-3-(trifluoromethyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name7-[2-(1-cyclopropylethenyl)-1-methylcyclopropyl]-3-(trifluoromethyl)cyclohepta-1,3,5-triene
PubChem CID90760456
Molecular FormulaC17H19F3
Molecular Weight280.33 g/mol
Exact Mass280.14
IUPAC Name7-[2-(1-cyclopropylethenyl)-1-methylcyclopropyl]-3-(trifluoromethyl)cyclohepta-1,3,5-triene
SMILESC=C(C1CC1)C1CC1(C)C1C=CC=C(C(F)(F)F)C=C1
InChIInChI=1S/C17H19F3/c1-11(12-6-7-12)15-10-16(15,2)13-4-3-5-14(9-8-13)17(18,19)20/h3-5,8-9,12-13,15H,1,6-7,10H2,2H3
InChIKeyNOMUVPVHZXNVRK-UHFFFAOYSA-N
XLogP5.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.33
LogP ≤ 55.21
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 7-[2-(1-cyclopropylethenyl)-1-methylcyclopropyl]-3-(trifluoromethyl)cyclohepta-1,3,5-triene?
The IUPAC name of 7-[2-(1-cyclopropylethenyl)-1-methylcyclopropyl]-3-(trifluoromethyl)cyclohepta-1,3,5-triene (CID 90760456) is 7-[2-(1-cyclopropylethenyl)-1-methylcyclopropyl]-3-(trifluoromethyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 7-[2-(1-cyclopropylethenyl)-1-methylcyclopropyl]-3-(trifluoromethyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 7-[2-(1-cyclopropylethenyl)-1-methylcyclopropyl]-3-(trifluoromethyl)cyclohepta-1,3,5-triene is C=C(C1CC1)C1CC1(C)C1C=CC=C(C(F)(F)F)C=C1.
What is the InChIKey of 7-[2-(1-cyclopropylethenyl)-1-methylcyclopropyl]-3-(trifluoromethyl)cyclohepta-1,3,5-triene?
The InChIKey is NOMUVPVHZXNVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3/c1-11(12-6-7-12)15-10-16(15,2)13-4-3-5-14(9-8-13)17(18,19)20/h3-5,8-9,12-13,15H,1,6-7,10H2,2H3.
What are the key properties of 7-[2-(1-cyclopropylethenyl)-1-methylcyclopropyl]-3-(trifluoromethyl)cyclohepta-1,3,5-triene?
7-[2-(1-cyclopropylethenyl)-1-methylcyclopropyl]-3-(trifluoromethyl)cyclohepta-1,3,5-triene has a molecular weight of 280.33 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1-cyclopropylethenyl)-1-methylcyclopropyl]-3-(trifluoromethyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 90760456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).