1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene

C25H18BrF3 — CID 174834129

IUPAC1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene
SMILESFC(F)(F)c1ccc(C2CCCc3c2ccc2c3ccc3ccccc32)c(Br)c1
InChIInChI=1S/C25H18BrF3/c26-24-14-16(25(27,28)29)9-11-23(24)19-7-3-6-18-21-10-8-15-4-1-2-5-17(15)20(21)12-13-22(18)19/h1-2,4-5,8-14,19H,3,6-7H2
InChIKeyXBAZYKTXSOGSTA-UHFFFAOYSA-N
MW455.32 g/mol
LogP8.24
Rot. Bonds1

About 1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene

1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene (PubChem CID 174834129) has the molecular formula C25H18BrF3 and a molecular weight of 455.32 g/mol. Its IUPAC name is 1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene
PubChem CID174834129
Molecular FormulaC25H18BrF3
Molecular Weight455.32 g/mol
Exact Mass454.05
IUPAC Name1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene
SMILESFC(F)(F)c1ccc(C2CCCc3c2ccc2c3ccc3ccccc32)c(Br)c1
InChIInChI=1S/C25H18BrF3/c26-24-14-16(25(27,28)29)9-11-23(24)19-7-3-6-18-21-10-8-15-4-1-2-5-17(15)20(21)12-13-22(18)19/h1-2,4-5,8-14,19H,3,6-7H2
InChIKeyXBAZYKTXSOGSTA-UHFFFAOYSA-N
XLogP8.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.32
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,2,3,4-tetrahydrochrysen-1-yl)naphthalen-1-amine
CID 174447083
2-(1,2,3,4-tetrahydrochrysen-1-yl)furan
CID 174587497
1-(bromomethyl)-1,2,3,4-tetrahydrochrysene
CID 174632843
azane;1-(4-ethylnaphthalen-1-yl)-1,2,3,4-tetrahydrochrysene;hydrochloride
CID 175285254
2-[2-bromo-4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene
CID 174833805
azane;1,2,3,4-tetrahydrochrysen-1-amine;hydrate
CID 174715110
naphthalen-1-ol;4-(1,2,3,4-tetrahydrochrysen-1-yl)pyridine
CID 174508021
2-(1,2,3,4-tetrahydrochrysen-1-yl)quinoline-4-carbaldehyde
CID 174596585
2-[2-(1,2,3,4-tetrahydrochrysen-1-yl)naphthalen-1-yl]but-3-enoic acid
CID 174544039
3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol
CID 174262424
2-bromo-1-cyclohexyl-4-(trifluoromethyl)benzene
CID 117104274
naphthalene-2-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-amine
CID 174487733

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene?
The IUPAC name of 1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene (CID 174834129) is 1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene is FC(F)(F)c1ccc(C2CCCc3c2ccc2c3ccc3ccccc32)c(Br)c1.
What is the InChIKey of 1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene?
The InChIKey is XBAZYKTXSOGSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrF3/c26-24-14-16(25(27,28)29)9-11-23(24)19-7-3-6-18-21-10-8-15-4-1-2-5-17(15)20(21)12-13-22(18)19/h1-2,4-5,8-14,19H,3,6-7H2.
What are the key properties of 1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene?
1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene has a molecular weight of 455.32 g/mol, XLogP of 8.24, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174834129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).