5-(1-bromo-3,3,3-trifluoropropyl)-1,2-dihydroacenaphthylene

C15H12BrF3 — CID 114939778

IUPAC5-(1-bromo-3,3,3-trifluoropropyl)-1,2-dihydroacenaphthylene
SMILESFC(F)(F)CC(Br)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C15H12BrF3/c16-13(8-15(17,18)19)11-7-6-10-5-4-9-2-1-3-12(11)14(9)10/h1-3,6-7,13H,4-5,8H2
InChIKeyUXUOVHRIGICEAY-UHFFFAOYSA-N
MW329.16 g/mol
LogP5.33
Rot. Bonds2

About 5-(1-bromo-3,3,3-trifluoropropyl)-1,2-dihydroacenaphthylene

5-(1-bromo-3,3,3-trifluoropropyl)-1,2-dihydroacenaphthylene (PubChem CID 114939778) has the molecular formula C15H12BrF3 and a molecular weight of 329.16 g/mol. Its IUPAC name is 5-(1-bromo-3,3,3-trifluoropropyl)-1,2-dihydroacenaphthylene.

Molecular Properties

Compound Name5-(1-bromo-3,3,3-trifluoropropyl)-1,2-dihydroacenaphthylene
PubChem CID114939778
Molecular FormulaC15H12BrF3
Molecular Weight329.16 g/mol
Exact Mass328.01
IUPAC Name5-(1-bromo-3,3,3-trifluoropropyl)-1,2-dihydroacenaphthylene
SMILESFC(F)(F)CC(Br)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C15H12BrF3/c16-13(8-15(17,18)19)11-7-6-10-5-4-9-2-1-3-12(11)14(9)10/h1-3,6-7,13H,4-5,8H2
InChIKeyUXUOVHRIGICEAY-UHFFFAOYSA-N
XLogP5.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.16
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-(1-chloro-3,3,3-trifluoropropyl)-1,2-dihydroacenaphthylene
CID 114939684
5-(1-bromo-2,2,2-trifluoroethyl)-1,2-dihydroacenaphthylene
CID 114939714
1-(1,2-dihydroacenaphthylen-5-yl)-4,4,4-trifluorobutan-1-amine
CID 114939242
5-(1-chloro-2,2,2-trifluoroethyl)-1,2-dihydroacenaphthylene
CID 114939619
(1R)-1-(1,2-dihydroacenaphthylen-5-yl)-2,2,2-trifluoroethanamine
CID 66510294
1-(1,2-dihydroacenaphthylen-5-yl)-2,2,3,3,3-pentafluoropropan-1-ol
CID 114939506
5-(1-bromo-2-methylsulfonylpropyl)-1,2-dihydroacenaphthylene
CID 114939698
5-[bromo-(3-iodophenyl)methyl]-1,2-dihydroacenaphthylene
CID 114939703
1-(1,2-dihydroacenaphthylen-5-yl)-2-ethylbutan-1-ol
CID 114939555
1-(1,2-dihydroacenaphthylen-5-yl)-N-methylpropan-1-amine
CID 114939280
5-(1-chloro-3-cyclopentylpropyl)-1,2-dihydroacenaphthylene
CID 114939639
1-(1,2-dihydroacenaphthylen-5-yl)-2-phenylethanamine
CID 114939245

Frequently Asked Questions

What is the IUPAC name of 5-(1-bromo-3,3,3-trifluoropropyl)-1,2-dihydroacenaphthylene?
The IUPAC name of 5-(1-bromo-3,3,3-trifluoropropyl)-1,2-dihydroacenaphthylene (CID 114939778) is 5-(1-bromo-3,3,3-trifluoropropyl)-1,2-dihydroacenaphthylene.
What is the SMILES notation for 5-(1-bromo-3,3,3-trifluoropropyl)-1,2-dihydroacenaphthylene?
The canonical SMILES for 5-(1-bromo-3,3,3-trifluoropropyl)-1,2-dihydroacenaphthylene is FC(F)(F)CC(Br)c1ccc2c3c(cccc13)CC2.
What is the InChIKey of 5-(1-bromo-3,3,3-trifluoropropyl)-1,2-dihydroacenaphthylene?
The InChIKey is UXUOVHRIGICEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3/c16-13(8-15(17,18)19)11-7-6-10-5-4-9-2-1-3-12(11)14(9)10/h1-3,6-7,13H,4-5,8H2.
What are the key properties of 5-(1-bromo-3,3,3-trifluoropropyl)-1,2-dihydroacenaphthylene?
5-(1-bromo-3,3,3-trifluoropropyl)-1,2-dihydroacenaphthylene has a molecular weight of 329.16 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromo-3,3,3-trifluoropropyl)-1,2-dihydroacenaphthylene is sourced from PubChem (CID 114939778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).