6-bromo-2-(4-butylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene

C21H24BrF3O — CID 66926543

IUPAC6-bromo-2-(4-butylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene
SMILESCCCCC1CCC(Oc2ccc3cc(Br)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C21H24BrF3O/c1-2-3-4-14-5-9-17(10-6-14)26-19-12-7-15-13-16(22)8-11-18(15)20(19)21(23,24)25/h7-8,11-14,17H,2-6,9-10H2,1H3
InChIKeyGZENOLJNGWGJDY-UHFFFAOYSA-N
MW429.32 g/mol
LogP7.75
Rot. Bonds5

About 6-bromo-2-(4-butylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene

6-bromo-2-(4-butylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene (PubChem CID 66926543) has the molecular formula C21H24BrF3O and a molecular weight of 429.32 g/mol. Its IUPAC name is 6-bromo-2-(4-butylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene.

Molecular Properties

Compound Name6-bromo-2-(4-butylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene
PubChem CID66926543
Molecular FormulaC21H24BrF3O
Molecular Weight429.32 g/mol
Exact Mass428.10
IUPAC Name6-bromo-2-(4-butylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene
SMILESCCCCC1CCC(Oc2ccc3cc(Br)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C21H24BrF3O/c1-2-3-4-14-5-9-17(10-6-14)26-19-12-7-15-13-16(22)8-11-18(15)20(19)21(23,24)25/h7-8,11-14,17H,2-6,9-10H2,1H3
InChIKeyGZENOLJNGWGJDY-UHFFFAOYSA-N
XLogP7.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.32
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(4-butylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene?
The IUPAC name of 6-bromo-2-(4-butylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene (CID 66926543) is 6-bromo-2-(4-butylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene.
What is the SMILES notation for 6-bromo-2-(4-butylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene?
The canonical SMILES for 6-bromo-2-(4-butylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene is CCCCC1CCC(Oc2ccc3cc(Br)ccc3c2C(F)(F)F)CC1.
What is the InChIKey of 6-bromo-2-(4-butylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene?
The InChIKey is GZENOLJNGWGJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrF3O/c1-2-3-4-14-5-9-17(10-6-14)26-19-12-7-15-13-16(22)8-11-18(15)20(19)21(23,24)25/h7-8,11-14,17H,2-6,9-10H2,1H3.
What are the key properties of 6-bromo-2-(4-butylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene?
6-bromo-2-(4-butylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene has a molecular weight of 429.32 g/mol, XLogP of 7.75, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-butylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene is sourced from PubChem (CID 66926543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).