1-[(1S,2R,5S)-2-ethenyl-5-[(E)-2-phenylethenyl]cyclopentyl]oxy-4-(trifluoromethyl)benzene

C22H21F3O — CID 101131288

IUPAC1-[(1S,2R,5S)-2-ethenyl-5-[(E)-2-phenylethenyl]cyclopentyl]oxy-4-(trifluoromethyl)benzene
SMILESC=C[C@H]1CC[C@@H](/C=C/c2ccccc2)[C@H]1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F3O/c1-2-17-10-11-18(9-8-16-6-4-3-5-7-16)21(17)26-20-14-12-19(13-15-20)22(23,24)25/h2-9,12-15,17-18,21H,1,10-11H2/b9-8+/t17-,18+,21-/m0/s1
InChIKeyHEWJPRDTPBHQTF-ACARUREPSA-N
MW358.40 g/mol
LogP6.38
Rot. Bonds5

About 1-[(1S,2R,5S)-2-ethenyl-5-[(E)-2-phenylethenyl]cyclopentyl]oxy-4-(trifluoromethyl)benzene

1-[(1S,2R,5S)-2-ethenyl-5-[(E)-2-phenylethenyl]cyclopentyl]oxy-4-(trifluoromethyl)benzene (PubChem CID 101131288) has the molecular formula C22H21F3O and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-[(1S,2R,5S)-2-ethenyl-5-[(E)-2-phenylethenyl]cyclopentyl]oxy-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(1S,2R,5S)-2-ethenyl-5-[(E)-2-phenylethenyl]cyclopentyl]oxy-4-(trifluoromethyl)benzene
PubChem CID101131288
Molecular FormulaC22H21F3O
Molecular Weight358.40 g/mol
Exact Mass358.15
IUPAC Name1-[(1S,2R,5S)-2-ethenyl-5-[(E)-2-phenylethenyl]cyclopentyl]oxy-4-(trifluoromethyl)benzene
SMILESC=C[C@H]1CC[C@@H](/C=C/c2ccccc2)[C@H]1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F3O/c1-2-17-10-11-18(9-8-16-6-4-3-5-7-16)21(17)26-20-14-12-19(13-15-20)22(23,24)25/h2-9,12-15,17-18,21H,1,10-11H2/b9-8+/t17-,18+,21-/m0/s1
InChIKeyHEWJPRDTPBHQTF-ACARUREPSA-N
XLogP6.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.40
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,5S)-2-ethenyl-5-[(E)-2-phenylethenyl]cyclopentyl]oxy-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[(1S,2R,5S)-2-ethenyl-5-[(E)-2-phenylethenyl]cyclopentyl]oxy-4-(trifluoromethyl)benzene (CID 101131288) is 1-[(1S,2R,5S)-2-ethenyl-5-[(E)-2-phenylethenyl]cyclopentyl]oxy-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(1S,2R,5S)-2-ethenyl-5-[(E)-2-phenylethenyl]cyclopentyl]oxy-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(1S,2R,5S)-2-ethenyl-5-[(E)-2-phenylethenyl]cyclopentyl]oxy-4-(trifluoromethyl)benzene is C=C[C@H]1CC[C@@H](/C=C/c2ccccc2)[C@H]1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(1S,2R,5S)-2-ethenyl-5-[(E)-2-phenylethenyl]cyclopentyl]oxy-4-(trifluoromethyl)benzene?
The InChIKey is HEWJPRDTPBHQTF-ACARUREPSA-N. The full InChI is InChI=1S/C22H21F3O/c1-2-17-10-11-18(9-8-16-6-4-3-5-7-16)21(17)26-20-14-12-19(13-15-20)22(23,24)25/h2-9,12-15,17-18,21H,1,10-11H2/b9-8+/t17-,18+,21-/m0/s1.
What are the key properties of 1-[(1S,2R,5S)-2-ethenyl-5-[(E)-2-phenylethenyl]cyclopentyl]oxy-4-(trifluoromethyl)benzene?
1-[(1S,2R,5S)-2-ethenyl-5-[(E)-2-phenylethenyl]cyclopentyl]oxy-4-(trifluoromethyl)benzene has a molecular weight of 358.40 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,5S)-2-ethenyl-5-[(E)-2-phenylethenyl]cyclopentyl]oxy-4-(trifluoromethyl)benzene is sourced from PubChem (CID 101131288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).