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

C16H17BrF3NOS — CID 68793719

IUPAC(1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-propan-2-yloxycyclopentane-1-carbonitrile
SMILESCC(C)O[C@H]1C[C@@H](Sc2ccc(Br)cc2C(F)(F)F)C[C@@H]1C#N
InChIInChI=1S/C16H17BrF3NOS/c1-9(2)22-14-7-12(5-10(14)8-21)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
InChIKeyVJBVSGQSYAIZKB-OSMZGAPFSA-N
MW408.28 g/mol
LogP5.66
Rot. Bonds4

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

(1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-propan-2-yloxycyclopentane-1-carbonitrile (PubChem CID 68793719) has the molecular formula C16H17BrF3NOS and a molecular weight of 408.28 g/mol. Its IUPAC name is (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-propan-2-yloxycyclopentane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-propan-2-yloxycyclopentane-1-carbonitrile
PubChem CID68793719
Molecular FormulaC16H17BrF3NOS
Molecular Weight408.28 g/mol
Exact Mass407.02
IUPAC Name(1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-propan-2-yloxycyclopentane-1-carbonitrile
SMILESCC(C)O[C@H]1C[C@@H](Sc2ccc(Br)cc2C(F)(F)F)C[C@@H]1C#N
InChIInChI=1S/C16H17BrF3NOS/c1-9(2)22-14-7-12(5-10(14)8-21)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
InChIKeyVJBVSGQSYAIZKB-OSMZGAPFSA-N
XLogP5.66
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.28
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-propan-2-yloxycyclopentane-1-carbonitrile?
The IUPAC name of (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-propan-2-yloxycyclopentane-1-carbonitrile (CID 68793719) is (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-propan-2-yloxycyclopentane-1-carbonitrile.
What is the SMILES notation for (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-propan-2-yloxycyclopentane-1-carbonitrile?
The canonical SMILES for (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-propan-2-yloxycyclopentane-1-carbonitrile is CC(C)O[C@H]1C[C@@H](Sc2ccc(Br)cc2C(F)(F)F)C[C@@H]1C#N.
What is the InChIKey of (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-propan-2-yloxycyclopentane-1-carbonitrile?
The InChIKey is VJBVSGQSYAIZKB-OSMZGAPFSA-N. The full InChI is InChI=1S/C16H17BrF3NOS/c1-9(2)22-14-7-12(5-10(14)8-21)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]sulfanyl-2-propan-2-yloxycyclopentane-1-carbonitrile?
(1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-propan-2-yloxycyclopentane-1-carbonitrile has a molecular weight of 408.28 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-propan-2-yloxycyclopentane-1-carbonitrile is sourced from PubChem (CID 68793719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).