1-[(1S,2R,5S)-2-[(Z)-but-1-enyl]-5-ethenylcyclopentyl]oxy-4-(trifluoromethyl)benzene

C18H21F3O — CID 121277043

IUPAC1-[(1S,2R,5S)-2-[(Z)-but-1-enyl]-5-ethenylcyclopentyl]oxy-4-(trifluoromethyl)benzene
SMILESC=C[C@@H]1CC[C@H](/C=C\CC)[C@H]1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H21F3O/c1-3-5-6-14-8-7-13(4-2)17(14)22-16-11-9-15(10-12-16)18(19,20)21/h4-6,9-14,17H,2-3,7-8H2,1H3/b6-5-/t13-,14+,17+/m1/s1
InChIKeyFXEPPJKOBLSDCG-MHAFSIBPSA-N
MW310.36 g/mol
LogP5.63
Rot. Bonds5

About 1-[(1S,2R,5S)-2-[(Z)-but-1-enyl]-5-ethenylcyclopentyl]oxy-4-(trifluoromethyl)benzene

1-[(1S,2R,5S)-2-[(Z)-but-1-enyl]-5-ethenylcyclopentyl]oxy-4-(trifluoromethyl)benzene (PubChem CID 121277043) has the molecular formula C18H21F3O and a molecular weight of 310.36 g/mol. Its IUPAC name is 1-[(1S,2R,5S)-2-[(Z)-but-1-enyl]-5-ethenylcyclopentyl]oxy-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(1S,2R,5S)-2-[(Z)-but-1-enyl]-5-ethenylcyclopentyl]oxy-4-(trifluoromethyl)benzene
PubChem CID121277043
Molecular FormulaC18H21F3O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name1-[(1S,2R,5S)-2-[(Z)-but-1-enyl]-5-ethenylcyclopentyl]oxy-4-(trifluoromethyl)benzene
SMILESC=C[C@@H]1CC[C@H](/C=C\CC)[C@H]1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H21F3O/c1-3-5-6-14-8-7-13(4-2)17(14)22-16-11-9-15(10-12-16)18(19,20)21/h4-6,9-14,17H,2-3,7-8H2,1H3/b6-5-/t13-,14+,17+/m1/s1
InChIKeyFXEPPJKOBLSDCG-MHAFSIBPSA-N
XLogP5.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.36
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2S,5R)-2-ethenyl-5-[(Z)-prop-1-enyl]cyclopentyl]oxy-4-(trifluoromethyl)benzene
CID 129214429
1-[(1S,2R,5S)-2-ethenyl-5-[(E)-2-phenylethenyl]cyclopentyl]oxy-4-(trifluoromethyl)benzene
CID 101131288
[(1S,2R,5S)-2-ethenyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]oxy-trimethylsilane
CID 15418783
2-ethyl-2-methyl-3-[4-(trifluoromethyl)phenoxy]cyclobutan-1-one
CID 66368266
2-ethoxy-3-[4-(trifluoromethyl)phenoxy]cyclobutan-1-one
CID 113439863
4-[4-(trifluoromethyl)phenoxy]cyclohexan-1-amine
CID 18460866
1-(3-chloro-2-ethoxycyclobutyl)oxy-4-(trifluoromethyl)benzene
CID 113439942
2-prop-1-enyl-3-[4-(trifluoromethyl)phenoxy]azetidine
CID 70352241
1-(1-cyclopropylprop-2-enoxy)-4-(trifluoromethyl)benzene
CID 12774541
2-[4-(trifluoromethyl)phenoxy]cyclopentan-1-ol
CID 60880462
1-tert-butyl-4-(4-ethylcyclohexyl)oxybenzene
CID 64764201
1-(3-bromo-2-propoxycyclobutyl)oxy-4-(trifluoromethyl)benzene
CID 107942872

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,5S)-2-[(Z)-but-1-enyl]-5-ethenylcyclopentyl]oxy-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[(1S,2R,5S)-2-[(Z)-but-1-enyl]-5-ethenylcyclopentyl]oxy-4-(trifluoromethyl)benzene (CID 121277043) is 1-[(1S,2R,5S)-2-[(Z)-but-1-enyl]-5-ethenylcyclopentyl]oxy-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(1S,2R,5S)-2-[(Z)-but-1-enyl]-5-ethenylcyclopentyl]oxy-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(1S,2R,5S)-2-[(Z)-but-1-enyl]-5-ethenylcyclopentyl]oxy-4-(trifluoromethyl)benzene is C=C[C@@H]1CC[C@H](/C=C\CC)[C@H]1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(1S,2R,5S)-2-[(Z)-but-1-enyl]-5-ethenylcyclopentyl]oxy-4-(trifluoromethyl)benzene?
The InChIKey is FXEPPJKOBLSDCG-MHAFSIBPSA-N. The full InChI is InChI=1S/C18H21F3O/c1-3-5-6-14-8-7-13(4-2)17(14)22-16-11-9-15(10-12-16)18(19,20)21/h4-6,9-14,17H,2-3,7-8H2,1H3/b6-5-/t13-,14+,17+/m1/s1.
What are the key properties of 1-[(1S,2R,5S)-2-[(Z)-but-1-enyl]-5-ethenylcyclopentyl]oxy-4-(trifluoromethyl)benzene?
1-[(1S,2R,5S)-2-[(Z)-but-1-enyl]-5-ethenylcyclopentyl]oxy-4-(trifluoromethyl)benzene has a molecular weight of 310.36 g/mol, XLogP of 5.63, 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-[(Z)-but-1-enyl]-5-ethenylcyclopentyl]oxy-4-(trifluoromethyl)benzene is sourced from PubChem (CID 121277043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).