4-bromo-1-[(1R,3R)-3-propan-2-yloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene

C15H18BrF3O3S — CID 90105937

IUPAC4-bromo-1-[(1R,3R)-3-propan-2-yloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
SMILESCC(C)O[C@@H]1CC[C@@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C1
InChIInChI=1S/C15H18BrF3O3S/c1-9(2)22-11-4-5-12(8-11)23(20,21)14-6-3-10(16)7-13(14)15(17,18)19/h3,6-7,9,11-12H,4-5,8H2,1-2H3/t11-,12-/m1/s1
InChIKeyGWHLTEXGXDETJD-VXGBXAGGSA-N
MW415.27 g/mol
LogP4.59
Rot. Bonds4

About 4-bromo-1-[(1R,3R)-3-propan-2-yloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene

4-bromo-1-[(1R,3R)-3-propan-2-yloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene (PubChem CID 90105937) has the molecular formula C15H18BrF3O3S and a molecular weight of 415.27 g/mol. Its IUPAC name is 4-bromo-1-[(1R,3R)-3-propan-2-yloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-bromo-1-[(1R,3R)-3-propan-2-yloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
PubChem CID90105937
Molecular FormulaC15H18BrF3O3S
Molecular Weight415.27 g/mol
Exact Mass414.01
IUPAC Name4-bromo-1-[(1R,3R)-3-propan-2-yloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
SMILESCC(C)O[C@@H]1CC[C@@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C1
InChIInChI=1S/C15H18BrF3O3S/c1-9(2)22-11-4-5-12(8-11)23(20,21)14-6-3-10(16)7-13(14)15(17,18)19/h3,6-7,9,11-12H,4-5,8H2,1-2H3/t11-,12-/m1/s1
InChIKeyGWHLTEXGXDETJD-VXGBXAGGSA-N
XLogP4.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S,4S)-4-(4-Bromo-2-trifluoromethyl-benzenesulfonyl)-2-(tetrahydro-pyran-4-yloxy)-cyclopentanecarbonitrile
CID 66918907
(1S,2S,4S)-4-(4-bromo-2-trifluoromethyl-benzenesulfonyl)-2-methoxy-cyclopentanecarboxylic acid methyl ester
CID 66918947
(1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carbonitrile
CID 66918949
methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylate
CID 66919110
4-Bromo-1-(ethylsulfonyl)-2-(trifluoromethyl)benzene
CID 68950753
4-bromo-1-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
CID 70791087
4-Bromo-1-(3-methoxycyclopentyl)sulfonyl-2-(trifluoromethyl)benzene
CID 77921440
4-Bromo-1-(2,2-dimethylpropylsulfonyl)-2-(trifluoromethyl)benzene
CID 89601622
4-[3-[4-Bromo-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide
CID 90764098
4-Bromo-1-(3-cyclopentyloxycyclopentyl)sulfonyl-2-(trifluoromethyl)benzene
CID 141282837
1-(3-Methoxycyclopentyl)sulfonyl-2-(trifluoromethyl)benzene
CID 141282860
4-Bromo-1-(3-ethoxycyclopentyl)sulfonyl-2-(trifluoromethyl)benzene
CID 141282866

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(1R,3R)-3-propan-2-yloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene?
The IUPAC name of 4-bromo-1-[(1R,3R)-3-propan-2-yloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene (CID 90105937) is 4-bromo-1-[(1R,3R)-3-propan-2-yloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-bromo-1-[(1R,3R)-3-propan-2-yloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-bromo-1-[(1R,3R)-3-propan-2-yloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene is CC(C)O[C@@H]1CC[C@@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C1.
What is the InChIKey of 4-bromo-1-[(1R,3R)-3-propan-2-yloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene?
The InChIKey is GWHLTEXGXDETJD-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H18BrF3O3S/c1-9(2)22-11-4-5-12(8-11)23(20,21)14-6-3-10(16)7-13(14)15(17,18)19/h3,6-7,9,11-12H,4-5,8H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of 4-bromo-1-[(1R,3R)-3-propan-2-yloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene?
4-bromo-1-[(1R,3R)-3-propan-2-yloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene has a molecular weight of 415.27 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(1R,3R)-3-propan-2-yloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 90105937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).