2-(2-bromocyclopenten-1-yl)-1-methoxy-4-(trifluoromethyl)benzene

C13H12BrF3O — CID 68934613

IUPAC2-(2-bromocyclopenten-1-yl)-1-methoxy-4-(trifluoromethyl)benzene
SMILESCOc1ccc(C(F)(F)F)cc1C1=C(Br)CCC1
InChIInChI=1S/C13H12BrF3O/c1-18-12-6-5-8(13(15,16)17)7-10(12)9-3-2-4-11(9)14/h5-7H,2-4H2,1H3
InChIKeyNNQUZLWAMHYGSF-UHFFFAOYSA-N
MW321.14 g/mol
LogP5.00
Rot. Bonds2

About 2-(2-bromocyclopenten-1-yl)-1-methoxy-4-(trifluoromethyl)benzene

2-(2-bromocyclopenten-1-yl)-1-methoxy-4-(trifluoromethyl)benzene (PubChem CID 68934613) has the molecular formula C13H12BrF3O and a molecular weight of 321.14 g/mol. Its IUPAC name is 2-(2-bromocyclopenten-1-yl)-1-methoxy-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(2-bromocyclopenten-1-yl)-1-methoxy-4-(trifluoromethyl)benzene
PubChem CID68934613
Molecular FormulaC13H12BrF3O
Molecular Weight321.14 g/mol
Exact Mass320.00
IUPAC Name2-(2-bromocyclopenten-1-yl)-1-methoxy-4-(trifluoromethyl)benzene
SMILESCOc1ccc(C(F)(F)F)cc1C1=C(Br)CCC1
InChIInChI=1S/C13H12BrF3O/c1-18-12-6-5-8(13(15,16)17)7-10(12)9-3-2-4-11(9)14/h5-7H,2-4H2,1H3
InChIKeyNNQUZLWAMHYGSF-UHFFFAOYSA-N
XLogP5.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.14
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromocyclopenten-1-yl)-1-methoxy-4-(trifluoromethyl)benzene?
The IUPAC name of 2-(2-bromocyclopenten-1-yl)-1-methoxy-4-(trifluoromethyl)benzene (CID 68934613) is 2-(2-bromocyclopenten-1-yl)-1-methoxy-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(2-bromocyclopenten-1-yl)-1-methoxy-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-(2-bromocyclopenten-1-yl)-1-methoxy-4-(trifluoromethyl)benzene is COc1ccc(C(F)(F)F)cc1C1=C(Br)CCC1.
What is the InChIKey of 2-(2-bromocyclopenten-1-yl)-1-methoxy-4-(trifluoromethyl)benzene?
The InChIKey is NNQUZLWAMHYGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3O/c1-18-12-6-5-8(13(15,16)17)7-10(12)9-3-2-4-11(9)14/h5-7H,2-4H2,1H3.
What are the key properties of 2-(2-bromocyclopenten-1-yl)-1-methoxy-4-(trifluoromethyl)benzene?
2-(2-bromocyclopenten-1-yl)-1-methoxy-4-(trifluoromethyl)benzene has a molecular weight of 321.14 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromocyclopenten-1-yl)-1-methoxy-4-(trifluoromethyl)benzene is sourced from PubChem (CID 68934613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).