(4S,5R)-5-bromo-3-(bromomethyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-one

C14H11Br2F3O — CID 102297627

IUPAC(4S,5R)-5-bromo-3-(bromomethyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
SMILESCC1=C(CBr)[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](Br)C1=O
InChIInChI=1S/C14H11Br2F3O/c1-7-10(6-15)11(12(16)13(7)20)8-2-4-9(5-3-8)14(17,18)19/h2-5,11-12H,6H2,1H3/t11-,12+/m0/s1
InChIKeyQNADOOANBJAUOX-NWDGAFQWSA-N
MW412.04 g/mol
LogP4.85
Rot. Bonds2

About (4S,5R)-5-bromo-3-(bromomethyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-one

(4S,5R)-5-bromo-3-(bromomethyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-one (PubChem CID 102297627) has the molecular formula C14H11Br2F3O and a molecular weight of 412.04 g/mol. Its IUPAC name is (4S,5R)-5-bromo-3-(bromomethyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-5-bromo-3-(bromomethyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
PubChem CID102297627
Molecular FormulaC14H11Br2F3O
Molecular Weight412.04 g/mol
Exact Mass409.91
IUPAC Name(4S,5R)-5-bromo-3-(bromomethyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-one
SMILESCC1=C(CBr)[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](Br)C1=O
InChIInChI=1S/C14H11Br2F3O/c1-7-10(6-15)11(12(16)13(7)20)8-2-4-9(5-3-8)14(17,18)19/h2-5,11-12H,6H2,1H3/t11-,12+/m0/s1
InChIKeyQNADOOANBJAUOX-NWDGAFQWSA-N
XLogP4.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.04
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(bromomethyl)cyclopropyl]-4-(trifluoromethyl)benzene
CID 81358226
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CID 146511854
5-[4-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
CID 140521253
2-ethyl-3-[4-(trifluoromethyl)phenyl]cyclobutan-1-one
CID 81416633
2-methyl-3-[4-(trifluoromethyl)phenyl]cyclopentan-1-ol
CID 64908369
3-ethyl-2-[4-(trifluoromethyl)phenyl]imidazolidin-4-one
CID 115282048
1-[(1R,2R)-2-methylcyclopropyl]-4-(trifluoromethyl)benzene
CID 11063442
5-amino-6-[4-(trifluoromethyl)phenyl]piperidin-2-one
CID 22106511
3,5-diethyl-5-methyl-2-[4-(trifluoromethyl)phenyl]imidazolidin-4-one
CID 83238790
(3R,4S)-3-amino-1-(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]azetidin-2-one
CID 124503614
5-amino-3-ethyl-4-[4-(trifluoromethyl)phenyl]-4H-imidazol-2-one
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1-methyl-4-(trifluoromethyl)benzene bromide
CID 158317252

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-bromo-3-(bromomethyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-5-bromo-3-(bromomethyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-one (CID 102297627) is (4S,5R)-5-bromo-3-(bromomethyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-5-bromo-3-(bromomethyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-5-bromo-3-(bromomethyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-one is CC1=C(CBr)[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](Br)C1=O.
What is the InChIKey of (4S,5R)-5-bromo-3-(bromomethyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-one?
The InChIKey is QNADOOANBJAUOX-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H11Br2F3O/c1-7-10(6-15)11(12(16)13(7)20)8-2-4-9(5-3-8)14(17,18)19/h2-5,11-12H,6H2,1H3/t11-,12+/m0/s1.
What are the key properties of (4S,5R)-5-bromo-3-(bromomethyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-one?
(4S,5R)-5-bromo-3-(bromomethyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-one has a molecular weight of 412.04 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-bromo-3-(bromomethyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-one is sourced from PubChem (CID 102297627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).