2-butoxy-6-[4-(trifluoromethyl)phenyl]naphthalene

C21H19F3O — CID 625712

IUPAC2-butoxy-6-[4-(trifluoromethyl)phenyl]naphthalene
SMILESCCCCOc1ccc2cc(-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C21H19F3O/c1-2-3-12-25-20-11-8-17-13-16(4-5-18(17)14-20)15-6-9-19(10-7-15)21(22,23)24/h4-11,13-14H,2-3,12H2,1H3
InChIKeyAEXMVLIMTKUCIX-UHFFFAOYSA-N
MW344.38 g/mol
LogP6.70
Rot. Bonds5

About 2-butoxy-6-[4-(trifluoromethyl)phenyl]naphthalene

2-butoxy-6-[4-(trifluoromethyl)phenyl]naphthalene (PubChem CID 625712) has the molecular formula C21H19F3O and a molecular weight of 344.38 g/mol. Its IUPAC name is 2-butoxy-6-[4-(trifluoromethyl)phenyl]naphthalene.

Molecular Properties

Compound Name2-butoxy-6-[4-(trifluoromethyl)phenyl]naphthalene
PubChem CID625712
Molecular FormulaC21H19F3O
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Name2-butoxy-6-[4-(trifluoromethyl)phenyl]naphthalene
SMILESCCCCOc1ccc2cc(-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C21H19F3O/c1-2-3-12-25-20-11-8-17-13-16(4-5-18(17)14-20)15-6-9-19(10-7-15)21(22,23)24/h4-11,13-14H,2-3,12H2,1H3
InChIKeyAEXMVLIMTKUCIX-UHFFFAOYSA-N
XLogP6.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.38
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-6-[4-(trifluoromethyl)phenyl]naphthalene?
The IUPAC name of 2-butoxy-6-[4-(trifluoromethyl)phenyl]naphthalene (CID 625712) is 2-butoxy-6-[4-(trifluoromethyl)phenyl]naphthalene.
What is the SMILES notation for 2-butoxy-6-[4-(trifluoromethyl)phenyl]naphthalene?
The canonical SMILES for 2-butoxy-6-[4-(trifluoromethyl)phenyl]naphthalene is CCCCOc1ccc2cc(-c3ccc(C(F)(F)F)cc3)ccc2c1.
What is the InChIKey of 2-butoxy-6-[4-(trifluoromethyl)phenyl]naphthalene?
The InChIKey is AEXMVLIMTKUCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3O/c1-2-3-12-25-20-11-8-17-13-16(4-5-18(17)14-20)15-6-9-19(10-7-15)21(22,23)24/h4-11,13-14H,2-3,12H2,1H3.
What are the key properties of 2-butoxy-6-[4-(trifluoromethyl)phenyl]naphthalene?
2-butoxy-6-[4-(trifluoromethyl)phenyl]naphthalene has a molecular weight of 344.38 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-6-[4-(trifluoromethyl)phenyl]naphthalene is sourced from PubChem (CID 625712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).