(3-bromofuran-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone

C12H12BrF3O2 — CID 105101664

IUPAC(3-bromofuran-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(c1occc1Br)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H12BrF3O2/c13-9-5-6-18-11(9)10(17)7-1-3-8(4-2-7)12(14,15)16/h5-8H,1-4H2
InChIKeyVMDNBBWMDFJSEH-UHFFFAOYSA-N
MW325.12 g/mol
LogP4.59
Rot. Bonds2

About (3-bromofuran-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone

(3-bromofuran-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone (PubChem CID 105101664) has the molecular formula C12H12BrF3O2 and a molecular weight of 325.12 g/mol. Its IUPAC name is (3-bromofuran-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name(3-bromofuran-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
PubChem CID105101664
Molecular FormulaC12H12BrF3O2
Molecular Weight325.12 g/mol
Exact Mass324.00
IUPAC Name(3-bromofuran-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(c1occc1Br)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H12BrF3O2/c13-9-5-6-18-11(9)10(17)7-1-3-8(4-2-7)12(14,15)16/h5-8H,1-4H2
InChIKeyVMDNBBWMDFJSEH-UHFFFAOYSA-N
XLogP4.59
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-bromofuran-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone?
The IUPAC name of (3-bromofuran-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone (CID 105101664) is (3-bromofuran-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone.
What is the SMILES notation for (3-bromofuran-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone?
The canonical SMILES for (3-bromofuran-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone is O=C(c1occc1Br)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of (3-bromofuran-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone?
The InChIKey is VMDNBBWMDFJSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O2/c13-9-5-6-18-11(9)10(17)7-1-3-8(4-2-7)12(14,15)16/h5-8H,1-4H2.
What are the key properties of (3-bromofuran-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone?
(3-bromofuran-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone has a molecular weight of 325.12 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromofuran-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone is sourced from PubChem (CID 105101664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).