1-[1-[(1S)-3-methylcyclopent-2-en-1-yl]oxyethyl]-3,5-bis(trifluoromethyl)benzene

C16H16F6O — CID 89294870

IUPAC1-[1-[(1S)-3-methylcyclopent-2-en-1-yl]oxyethyl]-3,5-bis(trifluoromethyl)benzene
SMILESCC1=C[C@@H](OC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H16F6O/c1-9-3-4-14(5-9)23-10(2)11-6-12(15(17,18)19)8-13(7-11)16(20,21)22/h5-8,10,14H,3-4H2,1-2H3/t10?,14-/m0/s1
InChIKeyWLQYRZOKGBCRIC-SBNLOKMTSA-N
MW338.29 g/mol
LogP5.91
Rot. Bonds3

About 1-[1-[(1S)-3-methylcyclopent-2-en-1-yl]oxyethyl]-3,5-bis(trifluoromethyl)benzene

1-[1-[(1S)-3-methylcyclopent-2-en-1-yl]oxyethyl]-3,5-bis(trifluoromethyl)benzene (PubChem CID 89294870) has the molecular formula C16H16F6O and a molecular weight of 338.29 g/mol. Its IUPAC name is 1-[1-[(1S)-3-methylcyclopent-2-en-1-yl]oxyethyl]-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[1-[(1S)-3-methylcyclopent-2-en-1-yl]oxyethyl]-3,5-bis(trifluoromethyl)benzene
PubChem CID89294870
Molecular FormulaC16H16F6O
Molecular Weight338.29 g/mol
Exact Mass338.11
IUPAC Name1-[1-[(1S)-3-methylcyclopent-2-en-1-yl]oxyethyl]-3,5-bis(trifluoromethyl)benzene
SMILESCC1=C[C@@H](OC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H16F6O/c1-9-3-4-14(5-9)23-10(2)11-6-12(15(17,18)19)8-13(7-11)16(20,21)22/h5-8,10,14H,3-4H2,1-2H3/t10?,14-/m0/s1
InChIKeyWLQYRZOKGBCRIC-SBNLOKMTSA-N
XLogP5.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.29
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[1-[(1S)-3-methylcyclopent-2-en-1-yl]oxyethyl]-3,5-bis(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
CID 143439119
ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 142256273
1-[(5R)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-methylcyclohexyl]-N-methylmethanamine
CID 143439115
(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine
CID 86606034
[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate
CID 102127069
(6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,6-dimethyl-2,5-dihydro-1H-pyridine;hydrochloride
CID 159543371
3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid
CID 10226723
(7S,8S)-7-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium
CID 59663845
(7S,8S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline
CID 11858034
2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]acetaldehyde
CID 89293959
1-[(5S,6S)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinolin-2-yl]ethanol
CID 11947909
(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,7,8,8a-hexahydroindolizine-5,6-dione
CID 89135503

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1S)-3-methylcyclopent-2-en-1-yl]oxyethyl]-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-[1-[(1S)-3-methylcyclopent-2-en-1-yl]oxyethyl]-3,5-bis(trifluoromethyl)benzene (CID 89294870) is 1-[1-[(1S)-3-methylcyclopent-2-en-1-yl]oxyethyl]-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-[1-[(1S)-3-methylcyclopent-2-en-1-yl]oxyethyl]-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-[1-[(1S)-3-methylcyclopent-2-en-1-yl]oxyethyl]-3,5-bis(trifluoromethyl)benzene is CC1=C[C@@H](OC(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[1-[(1S)-3-methylcyclopent-2-en-1-yl]oxyethyl]-3,5-bis(trifluoromethyl)benzene?
The InChIKey is WLQYRZOKGBCRIC-SBNLOKMTSA-N. The full InChI is InChI=1S/C16H16F6O/c1-9-3-4-14(5-9)23-10(2)11-6-12(15(17,18)19)8-13(7-11)16(20,21)22/h5-8,10,14H,3-4H2,1-2H3/t10?,14-/m0/s1.
What are the key properties of 1-[1-[(1S)-3-methylcyclopent-2-en-1-yl]oxyethyl]-3,5-bis(trifluoromethyl)benzene?
1-[1-[(1S)-3-methylcyclopent-2-en-1-yl]oxyethyl]-3,5-bis(trifluoromethyl)benzene has a molecular weight of 338.29 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1S)-3-methylcyclopent-2-en-1-yl]oxyethyl]-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 89294870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).