2-bromo-1-ethyl-7-methyl-4-[4-(trifluoromethyl)phenyl]naphthalene

C20H16BrF3 — CID 141375097

IUPAC2-bromo-1-ethyl-7-methyl-4-[4-(trifluoromethyl)phenyl]naphthalene
SMILESCCc1c(Br)cc(-c2ccc(C(F)(F)F)cc2)c2ccc(C)cc12
InChIInChI=1S/C20H16BrF3/c1-3-15-18-10-12(2)4-9-16(18)17(11-19(15)21)13-5-7-14(8-6-13)20(22,23)24/h4-11H,3H2,1-2H3
InChIKeyPLJIYSIIYNZZDC-UHFFFAOYSA-N
MW393.25 g/mol
LogP7.16
Rot. Bonds2

About 2-bromo-1-ethyl-7-methyl-4-[4-(trifluoromethyl)phenyl]naphthalene

2-bromo-1-ethyl-7-methyl-4-[4-(trifluoromethyl)phenyl]naphthalene (PubChem CID 141375097) has the molecular formula C20H16BrF3 and a molecular weight of 393.25 g/mol. Its IUPAC name is 2-bromo-1-ethyl-7-methyl-4-[4-(trifluoromethyl)phenyl]naphthalene.

Molecular Properties

Compound Name2-bromo-1-ethyl-7-methyl-4-[4-(trifluoromethyl)phenyl]naphthalene
PubChem CID141375097
Molecular FormulaC20H16BrF3
Molecular Weight393.25 g/mol
Exact Mass392.04
IUPAC Name2-bromo-1-ethyl-7-methyl-4-[4-(trifluoromethyl)phenyl]naphthalene
SMILESCCc1c(Br)cc(-c2ccc(C(F)(F)F)cc2)c2ccc(C)cc12
InChIInChI=1S/C20H16BrF3/c1-3-15-18-10-12(2)4-9-16(18)17(11-19(15)21)13-5-7-14(8-6-13)20(22,23)24/h4-11H,3H2,1-2H3
InChIKeyPLJIYSIIYNZZDC-UHFFFAOYSA-N
XLogP7.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.25
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-ethyl-7-methyl-4-[4-(trifluoromethyl)phenyl]naphthalene?
The IUPAC name of 2-bromo-1-ethyl-7-methyl-4-[4-(trifluoromethyl)phenyl]naphthalene (CID 141375097) is 2-bromo-1-ethyl-7-methyl-4-[4-(trifluoromethyl)phenyl]naphthalene.
What is the SMILES notation for 2-bromo-1-ethyl-7-methyl-4-[4-(trifluoromethyl)phenyl]naphthalene?
The canonical SMILES for 2-bromo-1-ethyl-7-methyl-4-[4-(trifluoromethyl)phenyl]naphthalene is CCc1c(Br)cc(-c2ccc(C(F)(F)F)cc2)c2ccc(C)cc12.
What is the InChIKey of 2-bromo-1-ethyl-7-methyl-4-[4-(trifluoromethyl)phenyl]naphthalene?
The InChIKey is PLJIYSIIYNZZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3/c1-3-15-18-10-12(2)4-9-16(18)17(11-19(15)21)13-5-7-14(8-6-13)20(22,23)24/h4-11H,3H2,1-2H3.
What are the key properties of 2-bromo-1-ethyl-7-methyl-4-[4-(trifluoromethyl)phenyl]naphthalene?
2-bromo-1-ethyl-7-methyl-4-[4-(trifluoromethyl)phenyl]naphthalene has a molecular weight of 393.25 g/mol, XLogP of 7.16, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-ethyl-7-methyl-4-[4-(trifluoromethyl)phenyl]naphthalene is sourced from PubChem (CID 141375097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).