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

C16H17BrF3NOS — CID 140558437

IUPACtrans-(2R,4R)-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)CC1C#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-HCGVIMEBSA-N
MW408.28 g/mol
LogP5.66
Rot. Bonds4

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

trans-(2R,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-propan-2-yloxycyclopentane-1-carbonitrile (PubChem CID 140558437) has the molecular formula C16H17BrF3NOS and a molecular weight of 408.28 g/mol. Its IUPAC name is trans-(2R,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-propan-2-yloxycyclopentane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(2R,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-propan-2-yloxycyclopentane-1-carbonitrile
PubChem CID140558437
Molecular FormulaC16H17BrF3NOS
Molecular Weight408.28 g/mol
Exact Mass407.02
IUPAC Nametrans-(2R,4R)-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)CC1C#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-HCGVIMEBSA-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 trans-(2R,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-propan-2-yloxycyclopentane-1-carbonitrile?
The IUPAC name of trans-(2R,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-propan-2-yloxycyclopentane-1-carbonitrile (CID 140558437) is trans-(2R,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-propan-2-yloxycyclopentane-1-carbonitrile.
What is the SMILES notation for trans-(2R,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-propan-2-yloxycyclopentane-1-carbonitrile?
The canonical SMILES for trans-(2R,4R)-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)CC1C#N.
What is the InChIKey of trans-(2R,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-propan-2-yloxycyclopentane-1-carbonitrile?
The InChIKey is VJBVSGQSYAIZKB-HCGVIMEBSA-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 trans-(2R,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-propan-2-yloxycyclopentane-1-carbonitrile?
trans-(2R,4R)-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 trans-(2R,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl-2-propan-2-yloxycyclopentane-1-carbonitrile is sourced from PubChem (CID 140558437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).