3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-3-methylsulfonyloxetane

C16H21F3O4S — CID 168997080

IUPAC3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-3-methylsulfonyloxetane
SMILESCC(C)CCOc1ccc(C2(S(C)(=O)=O)COC2)c(C(F)(F)F)c1
InChIInChI=1S/C16H21F3O4S/c1-11(2)6-7-23-12-4-5-13(14(8-12)16(17,18)19)15(9-22-10-15)24(3,20)21/h4-5,8,11H,6-7,9-10H2,1-3H3
InChIKeyAQVLNKXKSFCNBS-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.40
Rot. Bonds6

About 3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-3-methylsulfonyloxetane

3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-3-methylsulfonyloxetane (PubChem CID 168997080) has the molecular formula C16H21F3O4S and a molecular weight of 366.40 g/mol. Its IUPAC name is 3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-3-methylsulfonyloxetane.

Molecular Properties

Compound Name3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-3-methylsulfonyloxetane
PubChem CID168997080
Molecular FormulaC16H21F3O4S
Molecular Weight366.40 g/mol
Exact Mass366.11
IUPAC Name3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-3-methylsulfonyloxetane
SMILESCC(C)CCOc1ccc(C2(S(C)(=O)=O)COC2)c(C(F)(F)F)c1
InChIInChI=1S/C16H21F3O4S/c1-11(2)6-7-23-12-4-5-13(14(8-12)16(17,18)19)15(9-22-10-15)24(3,20)21/h4-5,8,11H,6-7,9-10H2,1-3H3
InChIKeyAQVLNKXKSFCNBS-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-methylimino-oxo-λ6-sulfane
CID 169031056
1'-[2-[4-(3-methylsulfonyloxetan-3-yl)-3-(trifluoromethyl)phenoxy]ethyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carbonitrile
CID 168996645
1-bromo-4-(3-methylbutoxy)-2-(trifluoromethyl)benzene
CID 157010587
4-(4-methylpentoxy)-2-(trifluoromethyl)aniline
CID 28995037
5-(3-methylbutoxy)-2-(1-methylsulfonylcyclopropyl)pyrimidine
CID 169030966
4-(3-methylbutoxy)benzenesulfonyl fluoride
CID 165461294
[2,4-bis(3-methylbutoxy)phenyl]phosphanyl-[2,6-bis(trifluoromethyl)phenyl]methanone
CID 18515186
lithium [2-methyl-4-(3-methylbutoxy)phenyl]phosphanide
CID 141016382
4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile
CID 11448692
1-ethyl-4-(3-methylbutoxy)benzene
CID 60722998
2-methyl-1-[3-[4-(3-methylbutoxy)phenyl]oxetan-3-yl]heptan-1-one
CID 168997700
4-(2-methoxyethoxy)-1-methyl-2-(trifluoromethyl)benzene
CID 20785482

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-3-methylsulfonyloxetane?
The IUPAC name of 3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-3-methylsulfonyloxetane (CID 168997080) is 3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-3-methylsulfonyloxetane.
What is the SMILES notation for 3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-3-methylsulfonyloxetane?
The canonical SMILES for 3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-3-methylsulfonyloxetane is CC(C)CCOc1ccc(C2(S(C)(=O)=O)COC2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-3-methylsulfonyloxetane?
The InChIKey is AQVLNKXKSFCNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O4S/c1-11(2)6-7-23-12-4-5-13(14(8-12)16(17,18)19)15(9-22-10-15)24(3,20)21/h4-5,8,11H,6-7,9-10H2,1-3H3.
What are the key properties of 3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-3-methylsulfonyloxetane?
3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-3-methylsulfonyloxetane has a molecular weight of 366.40 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-3-methylsulfonyloxetane is sourced from PubChem (CID 168997080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).