(7R)-7-methyl-4-(trifluoromethyl)cyclohepta-1,3-dien-5-yne

C9H7F3 — CID 126633257

IUPAC(7R)-7-methyl-4-(trifluoromethyl)cyclohepta-1,3-dien-5-yne
SMILESC[C@H]1C#CC(C(F)(F)F)=CC=C1
InChIInChI=1S/C9H7F3/c1-7-3-2-4-8(6-5-7)9(10,11)12/h2-4,7H,1H3/t7-/m1/s1
InChIKeyZVUXLBZNNHRNQJ-SSDOTTSWSA-N
MW172.15 g/mol
LogP2.68
Rot. Bonds

About (7R)-7-methyl-4-(trifluoromethyl)cyclohepta-1,3-dien-5-yne

(7R)-7-methyl-4-(trifluoromethyl)cyclohepta-1,3-dien-5-yne (PubChem CID 126633257) has the molecular formula C9H7F3 and a molecular weight of 172.15 g/mol. Its IUPAC name is (7R)-7-methyl-4-(trifluoromethyl)cyclohepta-1,3-dien-5-yne.

Molecular Properties

Compound Name(7R)-7-methyl-4-(trifluoromethyl)cyclohepta-1,3-dien-5-yne
PubChem CID126633257
Molecular FormulaC9H7F3
Molecular Weight172.15 g/mol
Exact Mass172.05
IUPAC Name(7R)-7-methyl-4-(trifluoromethyl)cyclohepta-1,3-dien-5-yne
SMILESC[C@H]1C#CC(C(F)(F)F)=CC=C1
InChIInChI=1S/C9H7F3/c1-7-3-2-4-8(6-5-7)9(10,11)12/h2-4,7H,1H3/t7-/m1/s1
InChIKeyZVUXLBZNNHRNQJ-SSDOTTSWSA-N
XLogP2.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.15
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-4-(trifluoromethyl)cyclohepta-1,3-dien-5-yne?
The IUPAC name of (7R)-7-methyl-4-(trifluoromethyl)cyclohepta-1,3-dien-5-yne (CID 126633257) is (7R)-7-methyl-4-(trifluoromethyl)cyclohepta-1,3-dien-5-yne.
What is the SMILES notation for (7R)-7-methyl-4-(trifluoromethyl)cyclohepta-1,3-dien-5-yne?
The canonical SMILES for (7R)-7-methyl-4-(trifluoromethyl)cyclohepta-1,3-dien-5-yne is C[C@H]1C#CC(C(F)(F)F)=CC=C1.
What is the InChIKey of (7R)-7-methyl-4-(trifluoromethyl)cyclohepta-1,3-dien-5-yne?
The InChIKey is ZVUXLBZNNHRNQJ-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H7F3/c1-7-3-2-4-8(6-5-7)9(10,11)12/h2-4,7H,1H3/t7-/m1/s1.
What are the key properties of (7R)-7-methyl-4-(trifluoromethyl)cyclohepta-1,3-dien-5-yne?
(7R)-7-methyl-4-(trifluoromethyl)cyclohepta-1,3-dien-5-yne has a molecular weight of 172.15 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-4-(trifluoromethyl)cyclohepta-1,3-dien-5-yne is sourced from PubChem (CID 126633257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).