1-methyl-3-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-5-(trifluoromethyl)benzene

C21H21F3O — CID 89058332

IUPAC1-methyl-3-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-5-(trifluoromethyl)benzene
SMILESC=C1CC(COCc2cc(C)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIInChI=1S/C21H21F3O/c1-15-8-17(10-19(9-15)21(22,23)24)13-25-14-20(11-16(2)12-20)18-6-4-3-5-7-18/h3-10H,2,11-14H2,1H3
InChIKeyJLAZVMRZMMSEJQ-UHFFFAOYSA-N
MW346.39 g/mol
LogP5.82
Rot. Bonds5

About 1-methyl-3-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-5-(trifluoromethyl)benzene

1-methyl-3-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-5-(trifluoromethyl)benzene (PubChem CID 89058332) has the molecular formula C21H21F3O and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-methyl-3-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-methyl-3-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-5-(trifluoromethyl)benzene
PubChem CID89058332
Molecular FormulaC21H21F3O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name1-methyl-3-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-5-(trifluoromethyl)benzene
SMILESC=C1CC(COCc2cc(C)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIInChI=1S/C21H21F3O/c1-15-8-17(10-19(9-15)21(22,23)24)13-25-14-20(11-16(2)12-20)18-6-4-3-5-7-18/h3-10H,2,11-14H2,1H3
InChIKeyJLAZVMRZMMSEJQ-UHFFFAOYSA-N
XLogP5.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.39
LogP ≤ 55.82
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-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;(3-methylidene-1-phenylcyclobutyl)methanol;1-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 159592764
1-[(1-phenylcyclohexyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 71583093
(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-3-phenylazepane
CID 71583096
(4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpyrrolidin-2-imine
CID 123325418
(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazepane
CID 11654898
4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methylsulfonyl-4-phenylpiperidine
CID 10743826
3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)aniline
CID 143563799
4-[[3-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 24783931
4-[[3-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpiperidine
CID 58993583
4-[[3-[4-(4-methylsulfanylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 24783165
4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine
CID 24785977
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetic acid
CID 19960197

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-5-(trifluoromethyl)benzene?
The IUPAC name of 1-methyl-3-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-5-(trifluoromethyl)benzene (CID 89058332) is 1-methyl-3-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-methyl-3-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-methyl-3-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-5-(trifluoromethyl)benzene is C=C1CC(COCc2cc(C)cc(C(F)(F)F)c2)(c2ccccc2)C1.
What is the InChIKey of 1-methyl-3-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-5-(trifluoromethyl)benzene?
The InChIKey is JLAZVMRZMMSEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O/c1-15-8-17(10-19(9-15)21(22,23)24)13-25-14-20(11-16(2)12-20)18-6-4-3-5-7-18/h3-10H,2,11-14H2,1H3.
What are the key properties of 1-methyl-3-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-5-(trifluoromethyl)benzene?
1-methyl-3-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-5-(trifluoromethyl)benzene has a molecular weight of 346.39 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(3-methylidene-1-phenylcyclobutyl)methoxymethyl]-5-(trifluoromethyl)benzene is sourced from PubChem (CID 89058332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).