4-[4-butan-2-yl-2-(trifluoromethyl)phenoxy]oxane

C16H21F3O2 — CID 90927060

IUPAC4-[4-butan-2-yl-2-(trifluoromethyl)phenoxy]oxane
SMILESCCC(C)c1ccc(OC2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C16H21F3O2/c1-3-11(2)12-4-5-15(14(10-12)16(17,18)19)21-13-6-8-20-9-7-13/h4-5,10-11,13H,3,6-9H2,1-2H3
InChIKeyWLCGCOAHALBELD-UHFFFAOYSA-N
MW302.34 g/mol
LogP4.78
Rot. Bonds4

About 4-[4-butan-2-yl-2-(trifluoromethyl)phenoxy]oxane

4-[4-butan-2-yl-2-(trifluoromethyl)phenoxy]oxane (PubChem CID 90927060) has the molecular formula C16H21F3O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 4-[4-butan-2-yl-2-(trifluoromethyl)phenoxy]oxane.

Molecular Properties

Compound Name4-[4-butan-2-yl-2-(trifluoromethyl)phenoxy]oxane
PubChem CID90927060
Molecular FormulaC16H21F3O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name4-[4-butan-2-yl-2-(trifluoromethyl)phenoxy]oxane
SMILESCCC(C)c1ccc(OC2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C16H21F3O2/c1-3-11(2)12-4-5-15(14(10-12)16(17,18)19)21-13-6-8-20-9-7-13/h4-5,10-11,13H,3,6-9H2,1-2H3
InChIKeyWLCGCOAHALBELD-UHFFFAOYSA-N
XLogP4.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[4-butan-2-yl-2-(trifluoromethyl)phenoxy]oxane 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

(2R)-1-[4-cyclopropyloxy-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol
CID 122470796
3-[4-methoxy-3-(oxan-4-yloxy)phenyl]butan-1-amine
CID 117448375
4-[4-[(2S)-butan-2-yl]-2-chlorophenoxy]piperidine
CID 86322273
4-[1-(4-butan-2-ylphenoxy)ethoxy]oxane
CID 118423859
4-butan-2-yl-1-propan-2-yl-2-(trifluoromethyl)benzene
CID 90892155
1-[6-butan-2-yl-3-(oxan-4-yloxy)-2-pyridinyl]-N,N-dimethylmethanamine
CID 172576250
3-[3-methoxy-4-(oxolan-3-yloxy)phenyl]butanal
CID 117415121
4-(2-bromo-4-butan-2-ylphenoxy)piperidine
CID 56830691
4-[2-bromo-4-[(2S)-butan-2-yl]phenoxy]piperidine
CID 86322054
2-[3-chloro-4-(oxolan-3-yloxy)phenyl]propan-1-amine
CID 115005383
2-[3-methoxy-4-(oxolan-3-yloxy)phenyl]propan-1-amine
CID 115005127
4-butan-2-yl-2-fluoro-1-(trifluoromethyl)benzene
CID 90930797

Frequently Asked Questions

What is the IUPAC name of 4-[4-butan-2-yl-2-(trifluoromethyl)phenoxy]oxane?
The IUPAC name of 4-[4-butan-2-yl-2-(trifluoromethyl)phenoxy]oxane (CID 90927060) is 4-[4-butan-2-yl-2-(trifluoromethyl)phenoxy]oxane.
What is the SMILES notation for 4-[4-butan-2-yl-2-(trifluoromethyl)phenoxy]oxane?
The canonical SMILES for 4-[4-butan-2-yl-2-(trifluoromethyl)phenoxy]oxane is CCC(C)c1ccc(OC2CCOCC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-butan-2-yl-2-(trifluoromethyl)phenoxy]oxane?
The InChIKey is WLCGCOAHALBELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O2/c1-3-11(2)12-4-5-15(14(10-12)16(17,18)19)21-13-6-8-20-9-7-13/h4-5,10-11,13H,3,6-9H2,1-2H3.
What are the key properties of 4-[4-butan-2-yl-2-(trifluoromethyl)phenoxy]oxane?
4-[4-butan-2-yl-2-(trifluoromethyl)phenoxy]oxane has a molecular weight of 302.34 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-butan-2-yl-2-(trifluoromethyl)phenoxy]oxane is sourced from PubChem (CID 90927060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).