1-(cyclobutylmethoxy)-4-[(E)-3-cyclobutylprop-2-enyl]-3-methyl-2-(trifluoromethoxy)benzene

C20H25F3O2 — CID 161037979

IUPAC1-(cyclobutylmethoxy)-4-[(E)-3-cyclobutylprop-2-enyl]-3-methyl-2-(trifluoromethoxy)benzene
SMILESCc1c(C/C=C/C2CCC2)ccc(OCC2CCC2)c1OC(F)(F)F
InChIInChI=1S/C20H25F3O2/c1-14-17(10-4-7-15-5-2-6-15)11-12-18(19(14)25-20(21,22)23)24-13-16-8-3-9-16/h4,7,11-12,15-16H,2-3,5-6,8-10,13H2,1H3/b7-4+
InChIKeyBSLGJXFTUQMVHI-QPJJXVBHSA-N
MW354.41 g/mol
LogP5.97
Rot. Bonds7

About 1-(cyclobutylmethoxy)-4-[(E)-3-cyclobutylprop-2-enyl]-3-methyl-2-(trifluoromethoxy)benzene

1-(cyclobutylmethoxy)-4-[(E)-3-cyclobutylprop-2-enyl]-3-methyl-2-(trifluoromethoxy)benzene (PubChem CID 161037979) has the molecular formula C20H25F3O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-(cyclobutylmethoxy)-4-[(E)-3-cyclobutylprop-2-enyl]-3-methyl-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-(cyclobutylmethoxy)-4-[(E)-3-cyclobutylprop-2-enyl]-3-methyl-2-(trifluoromethoxy)benzene
PubChem CID161037979
Molecular FormulaC20H25F3O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name1-(cyclobutylmethoxy)-4-[(E)-3-cyclobutylprop-2-enyl]-3-methyl-2-(trifluoromethoxy)benzene
SMILESCc1c(C/C=C/C2CCC2)ccc(OCC2CCC2)c1OC(F)(F)F
InChIInChI=1S/C20H25F3O2/c1-14-17(10-4-7-15-5-2-6-15)11-12-18(19(14)25-20(21,22)23)24-13-16-8-3-9-16/h4,7,11-12,15-16H,2-3,5-6,8-10,13H2,1H3/b7-4+
InChIKeyBSLGJXFTUQMVHI-QPJJXVBHSA-N
XLogP5.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.41
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3-cyclobutylprop-2-enyl]-4-(cyclopropylmethoxy)-2-methyl-3-(trifluoromethoxy)benzene
CID 157180852
1-(cyclopentylmethoxy)-4-[(E)-3-cyclopentylprop-2-enyl]-3-fluoro-2-(trifluoromethoxy)benzene
CID 148983725
1-(cyclobutylmethoxy)-4-[(E)-3-cyclopentylprop-2-enyl]-2-fluoro-3-methylbenzene
CID 157197964
1-[(E)-4-cyclopentylbut-3-enyl]-4-(cyclopentylmethoxy)-2-methyl-3-(trifluoromethoxy)benzene;1-[(E)-4-cyclopentylbut-3-enyl]-4-cyclopentyloxy-2-methyl-3-(trifluoromethoxy)benzene;1-[(E)-2-cyclopentylethenyl]-4-(2-cyclopentylethoxy)-2-methyl-3-(trifluoromethoxy)benzene;1-[(E)-2-cyclopentylethenyl]-4-(cyclopentylmethoxy)-2-methyl-3-(trifluoromethoxy)benzene;1-[(E)-2-cyclopentylethenyl]-4-cyclopentyloxy-2-methyl-3-(trifluoromethoxy)benzene;1-(2-cyclopentylethoxy)-4-[(E)-3-cyclopentylprop-2-enyl]-3-methyl-2-(trifluoromethoxy)benzene;1-(cyclopentylmethoxy)-4-[(E)-3-cyclopentylprop-2-enyl]-3-methyl-2-(trifluoromethoxy)benzene;1-cyclopentyloxy-4-[(E)-3-cyclopentylprop-2-enyl]-3-methyl-2-(trifluoromethoxy)benzene
CID 159104567
1-[(E)-4-cyclobutylbut-3-enyl]-4-(cyclobutylmethoxy)-2-fluoro-3-(trifluoromethoxy)benzene
CID 148649365
1-(cyclobutylmethoxy)-4-cyclopentyloxy-2-methyl-3-(trifluoromethoxy)benzene
CID 162061698
1-(cyclopentylmethoxy)-4-(cyclopentylmethyl)-3-fluoro-2-(trifluoromethoxy)benzene
CID 153282549
1-(cyclopentylmethoxy)-4-ethoxy-3-fluoro-2-(trifluoromethoxy)benzene
CID 153282425
1-cyclopentyl-4-(2-cyclopentylethoxy)-2-fluoro-3-(trifluoromethoxy)benzene;1-cyclopentyl-4-(cyclopentylmethoxy)-2-fluoro-3-(trifluoromethoxy)benzene;1-cyclopentyl-4-cyclopentyloxy-2-fluoro-3-(trifluoromethoxy)benzene;1-(2-cyclopentylethoxy)-4-(cyclopentylmethyl)-3-fluoro-2-(trifluoromethoxy)benzene;1-(cyclopentylmethoxy)-4-(cyclopentylmethyl)-3-fluoro-2-(trifluoromethoxy)benzene;1-(cyclopentylmethyl)-4-cyclopentyloxy-2-fluoro-3-(trifluoromethoxy)benzene;1-[(E)-2-cyclopropylethenyl]-4-cyclopropyloxy-2-fluoro-3-(trifluoromethoxy)benzene;1-cyclopropyloxy-4-[(E)-3-cyclopropylprop-2-enyl]-3-fluoro-2-(trifluoromethoxy)benzene
CID 159603887
1-(2-cyclobutylethoxy)-4-(cyclobutylmethoxy)-3-fluoro-2-(trifluoromethoxy)benzene
CID 153282615
1-(cyclobutylmethoxy)-4-[(E)-4-cyclopentylbut-3-enyl]-2,3-difluorobenzene
CID 153282642
1-(2-cyclopropylethoxy)-4-[(E)-3-cyclopropylprop-2-enyl]-2-fluoro-3-methylbenzene
CID 159641659

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethoxy)-4-[(E)-3-cyclobutylprop-2-enyl]-3-methyl-2-(trifluoromethoxy)benzene?
The IUPAC name of 1-(cyclobutylmethoxy)-4-[(E)-3-cyclobutylprop-2-enyl]-3-methyl-2-(trifluoromethoxy)benzene (CID 161037979) is 1-(cyclobutylmethoxy)-4-[(E)-3-cyclobutylprop-2-enyl]-3-methyl-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-(cyclobutylmethoxy)-4-[(E)-3-cyclobutylprop-2-enyl]-3-methyl-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1-(cyclobutylmethoxy)-4-[(E)-3-cyclobutylprop-2-enyl]-3-methyl-2-(trifluoromethoxy)benzene is Cc1c(C/C=C/C2CCC2)ccc(OCC2CCC2)c1OC(F)(F)F.
What is the InChIKey of 1-(cyclobutylmethoxy)-4-[(E)-3-cyclobutylprop-2-enyl]-3-methyl-2-(trifluoromethoxy)benzene?
The InChIKey is BSLGJXFTUQMVHI-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H25F3O2/c1-14-17(10-4-7-15-5-2-6-15)11-12-18(19(14)25-20(21,22)23)24-13-16-8-3-9-16/h4,7,11-12,15-16H,2-3,5-6,8-10,13H2,1H3/b7-4+.
What are the key properties of 1-(cyclobutylmethoxy)-4-[(E)-3-cyclobutylprop-2-enyl]-3-methyl-2-(trifluoromethoxy)benzene?
1-(cyclobutylmethoxy)-4-[(E)-3-cyclobutylprop-2-enyl]-3-methyl-2-(trifluoromethoxy)benzene has a molecular weight of 354.41 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethoxy)-4-[(E)-3-cyclobutylprop-2-enyl]-3-methyl-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 161037979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).