2-bromo-1-propyl-4-[4-(trifluoromethyl)phenyl]naphthalene

C20H16BrF3 — CID 141375092

IUPAC2-bromo-1-propyl-4-[4-(trifluoromethyl)phenyl]naphthalene
SMILESCCCc1c(Br)cc(-c2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C20H16BrF3/c1-2-5-17-15-6-3-4-7-16(15)18(12-19(17)21)13-8-10-14(11-9-13)20(22,23)24/h3-4,6-12H,2,5H2,1H3
InChIKeyMLGAKIFTRLGBPX-UHFFFAOYSA-N
MW393.25 g/mol
LogP7.24
Rot. Bonds3

About 2-bromo-1-propyl-4-[4-(trifluoromethyl)phenyl]naphthalene

2-bromo-1-propyl-4-[4-(trifluoromethyl)phenyl]naphthalene (PubChem CID 141375092) has the molecular formula C20H16BrF3 and a molecular weight of 393.25 g/mol. Its IUPAC name is 2-bromo-1-propyl-4-[4-(trifluoromethyl)phenyl]naphthalene.

Molecular Properties

Compound Name2-bromo-1-propyl-4-[4-(trifluoromethyl)phenyl]naphthalene
PubChem CID141375092
Molecular FormulaC20H16BrF3
Molecular Weight393.25 g/mol
Exact Mass392.04
IUPAC Name2-bromo-1-propyl-4-[4-(trifluoromethyl)phenyl]naphthalene
SMILESCCCc1c(Br)cc(-c2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C20H16BrF3/c1-2-5-17-15-6-3-4-7-16(15)18(12-19(17)21)13-8-10-14(11-9-13)20(22,23)24/h3-4,6-12H,2,5H2,1H3
InChIKeyMLGAKIFTRLGBPX-UHFFFAOYSA-N
XLogP7.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.25
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-propyl-4-[4-(trifluoromethyl)phenyl]naphthalene?
The IUPAC name of 2-bromo-1-propyl-4-[4-(trifluoromethyl)phenyl]naphthalene (CID 141375092) is 2-bromo-1-propyl-4-[4-(trifluoromethyl)phenyl]naphthalene.
What is the SMILES notation for 2-bromo-1-propyl-4-[4-(trifluoromethyl)phenyl]naphthalene?
The canonical SMILES for 2-bromo-1-propyl-4-[4-(trifluoromethyl)phenyl]naphthalene is CCCc1c(Br)cc(-c2ccc(C(F)(F)F)cc2)c2ccccc12.
What is the InChIKey of 2-bromo-1-propyl-4-[4-(trifluoromethyl)phenyl]naphthalene?
The InChIKey is MLGAKIFTRLGBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3/c1-2-5-17-15-6-3-4-7-16(15)18(12-19(17)21)13-8-10-14(11-9-13)20(22,23)24/h3-4,6-12H,2,5H2,1H3.
What are the key properties of 2-bromo-1-propyl-4-[4-(trifluoromethyl)phenyl]naphthalene?
2-bromo-1-propyl-4-[4-(trifluoromethyl)phenyl]naphthalene has a molecular weight of 393.25 g/mol, XLogP of 7.24, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-propyl-4-[4-(trifluoromethyl)phenyl]naphthalene is sourced from PubChem (CID 141375092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).