1-bromo-4-(1-chloro-3,3,3-trifluoropropyl)naphthalene

C13H9BrClF3 — CID 79596741

IUPAC1-bromo-4-(1-chloro-3,3,3-trifluoropropyl)naphthalene
SMILESFC(F)(F)CC(Cl)c1ccc(Br)c2ccccc12
InChIInChI=1S/C13H9BrClF3/c14-11-6-5-10(12(15)7-13(16,17)18)8-3-1-2-4-9(8)11/h1-6,12H,7H2
InChIKeyNRCAXOJUYJQNMH-UHFFFAOYSA-N
MW337.57 g/mol
LogP5.83
Rot. Bonds2

About 1-bromo-4-(1-chloro-3,3,3-trifluoropropyl)naphthalene

1-bromo-4-(1-chloro-3,3,3-trifluoropropyl)naphthalene (PubChem CID 79596741) has the molecular formula C13H9BrClF3 and a molecular weight of 337.57 g/mol. Its IUPAC name is 1-bromo-4-(1-chloro-3,3,3-trifluoropropyl)naphthalene.

Molecular Properties

Compound Name1-bromo-4-(1-chloro-3,3,3-trifluoropropyl)naphthalene
PubChem CID79596741
Molecular FormulaC13H9BrClF3
Molecular Weight337.57 g/mol
Exact Mass335.95
IUPAC Name1-bromo-4-(1-chloro-3,3,3-trifluoropropyl)naphthalene
SMILESFC(F)(F)CC(Cl)c1ccc(Br)c2ccccc12
InChIInChI=1S/C13H9BrClF3/c14-11-6-5-10(12(15)7-13(16,17)18)8-3-1-2-4-9(8)11/h1-6,12H,7H2
InChIKeyNRCAXOJUYJQNMH-UHFFFAOYSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.57
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(1-chloro-3,3,3-trifluoropropyl)naphthalene?
The IUPAC name of 1-bromo-4-(1-chloro-3,3,3-trifluoropropyl)naphthalene (CID 79596741) is 1-bromo-4-(1-chloro-3,3,3-trifluoropropyl)naphthalene.
What is the SMILES notation for 1-bromo-4-(1-chloro-3,3,3-trifluoropropyl)naphthalene?
The canonical SMILES for 1-bromo-4-(1-chloro-3,3,3-trifluoropropyl)naphthalene is FC(F)(F)CC(Cl)c1ccc(Br)c2ccccc12.
What is the InChIKey of 1-bromo-4-(1-chloro-3,3,3-trifluoropropyl)naphthalene?
The InChIKey is NRCAXOJUYJQNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClF3/c14-11-6-5-10(12(15)7-13(16,17)18)8-3-1-2-4-9(8)11/h1-6,12H,7H2.
What are the key properties of 1-bromo-4-(1-chloro-3,3,3-trifluoropropyl)naphthalene?
1-bromo-4-(1-chloro-3,3,3-trifluoropropyl)naphthalene has a molecular weight of 337.57 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(1-chloro-3,3,3-trifluoropropyl)naphthalene is sourced from PubChem (CID 79596741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).