(1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carbonitrile

C16H17BrF3NO3S — CID 66918949

IUPAC(1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carbonitrile
SMILESCC(C)O[C@H]1C[C@@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C[C@@H]1C#N
InChIInChI=1S/C16H17BrF3NO3S/c1-9(2)24-14-7-12(5-10(14)8-21)25(22,23)15-4-3-11(17)6-13(15)16(18,19)20/h3-4,6,9-10,12,14H,5,7H2,1-2H3/t10-,12+,14+/m1/s1
InChIKeyCXFNCFWZVPZPST-OSMZGAPFSA-N
MW440.28 g/mol
LogP4.34
Rot. Bonds4

About (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carbonitrile

(1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carbonitrile (PubChem CID 66918949) has the molecular formula C16H17BrF3NO3S and a molecular weight of 440.28 g/mol. Its IUPAC name is (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carbonitrile
PubChem CID66918949
Molecular FormulaC16H17BrF3NO3S
Molecular Weight440.28 g/mol
Exact Mass439.01
IUPAC Name(1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carbonitrile
SMILESCC(C)O[C@H]1C[C@@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C[C@@H]1C#N
InChIInChI=1S/C16H17BrF3NO3S/c1-9(2)24-14-7-12(5-10(14)8-21)25(22,23)15-4-3-11(17)6-13(15)16(18,19)20/h3-4,6,9-10,12,14H,5,7H2,1-2H3/t10-,12+,14+/m1/s1
InChIKeyCXFNCFWZVPZPST-OSMZGAPFSA-N
XLogP4.34
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.28
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carbonitrile?
The IUPAC name of (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carbonitrile (CID 66918949) is (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carbonitrile.
What is the SMILES notation for (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carbonitrile?
The canonical SMILES for (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carbonitrile is CC(C)O[C@H]1C[C@@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C[C@@H]1C#N.
What is the InChIKey of (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carbonitrile?
The InChIKey is CXFNCFWZVPZPST-OSMZGAPFSA-N. The full InChI is InChI=1S/C16H17BrF3NO3S/c1-9(2)24-14-7-12(5-10(14)8-21)25(22,23)15-4-3-11(17)6-13(15)16(18,19)20/h3-4,6,9-10,12,14H,5,7H2,1-2H3/t10-,12+,14+/m1/s1.
What are the key properties of (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carbonitrile?
(1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carbonitrile has a molecular weight of 440.28 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carbonitrile is sourced from PubChem (CID 66918949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).