2-(4-methylcyclohexen-1-yl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene

C20H17F3 — CID 145389500

IUPAC2-(4-methylcyclohexen-1-yl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene
SMILESCC1CC=C(c2ccc3cc(C#CC(F)(F)F)ccc3c2)CC1
InChIInChI=1S/C20H17F3/c1-14-2-5-16(6-3-14)18-9-8-17-12-15(4-7-19(17)13-18)10-11-20(21,22)23/h4-5,7-9,12-14H,2-3,6H2,1H3
InChIKeyCFHIYIQJBGYUSB-UHFFFAOYSA-N
MW314.35 g/mol
LogP5.96
Rot. Bonds1

About 2-(4-methylcyclohexen-1-yl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene

2-(4-methylcyclohexen-1-yl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene (PubChem CID 145389500) has the molecular formula C20H17F3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 2-(4-methylcyclohexen-1-yl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

Molecular Properties

Compound Name2-(4-methylcyclohexen-1-yl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene
PubChem CID145389500
Molecular FormulaC20H17F3
Molecular Weight314.35 g/mol
Exact Mass314.13
IUPAC Name2-(4-methylcyclohexen-1-yl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene
SMILESCC1CC=C(c2ccc3cc(C#CC(F)(F)F)ccc3c2)CC1
InChIInChI=1S/C20H17F3/c1-14-2-5-16(6-3-14)18-9-8-17-12-15(4-7-19(17)13-18)10-11-20(21,22)23/h4-5,7-9,12-14H,2-3,6H2,1H3
InChIKeyCFHIYIQJBGYUSB-UHFFFAOYSA-N
XLogP5.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.35
LogP ≤ 55.96
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 2-(4-methylcyclohexen-1-yl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
The IUPAC name of 2-(4-methylcyclohexen-1-yl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene (CID 145389500) is 2-(4-methylcyclohexen-1-yl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene.
What is the SMILES notation for 2-(4-methylcyclohexen-1-yl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
The canonical SMILES for 2-(4-methylcyclohexen-1-yl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene is CC1CC=C(c2ccc3cc(C#CC(F)(F)F)ccc3c2)CC1.
What is the InChIKey of 2-(4-methylcyclohexen-1-yl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
The InChIKey is CFHIYIQJBGYUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3/c1-14-2-5-16(6-3-14)18-9-8-17-12-15(4-7-19(17)13-18)10-11-20(21,22)23/h4-5,7-9,12-14H,2-3,6H2,1H3.
What are the key properties of 2-(4-methylcyclohexen-1-yl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
2-(4-methylcyclohexen-1-yl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene has a molecular weight of 314.35 g/mol, XLogP of 5.96, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohexen-1-yl)-6-(3,3,3-trifluoroprop-1-ynyl)naphthalene is sourced from PubChem (CID 145389500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).