2-methyl-4-(oxan-2-yloxy)-1-[3-(trifluoromethyl)phenyl]butan-1-ol

C17H23F3O3 — CID 164669225

IUPAC2-methyl-4-(oxan-2-yloxy)-1-[3-(trifluoromethyl)phenyl]butan-1-ol
SMILESCC(CCOC1CCCCO1)C(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H23F3O3/c1-12(8-10-23-15-7-2-3-9-22-15)16(21)13-5-4-6-14(11-13)17(18,19)20/h4-6,11-12,15-16,21H,2-3,7-10H2,1H3
InChIKeyCINPYCBMACKMRM-UHFFFAOYSA-N
MW332.36 g/mol
LogP4.31
Rot. Bonds6

About 2-methyl-4-(oxan-2-yloxy)-1-[3-(trifluoromethyl)phenyl]butan-1-ol

2-methyl-4-(oxan-2-yloxy)-1-[3-(trifluoromethyl)phenyl]butan-1-ol (PubChem CID 164669225) has the molecular formula C17H23F3O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-methyl-4-(oxan-2-yloxy)-1-[3-(trifluoromethyl)phenyl]butan-1-ol.

Molecular Properties

Compound Name2-methyl-4-(oxan-2-yloxy)-1-[3-(trifluoromethyl)phenyl]butan-1-ol
PubChem CID164669225
Molecular FormulaC17H23F3O3
Molecular Weight332.36 g/mol
Exact Mass332.16
IUPAC Name2-methyl-4-(oxan-2-yloxy)-1-[3-(trifluoromethyl)phenyl]butan-1-ol
SMILESCC(CCOC1CCCCO1)C(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H23F3O3/c1-12(8-10-23-15-7-2-3-9-22-15)16(21)13-5-4-6-14(11-13)17(18,19)20/h4-6,11-12,15-16,21H,2-3,7-10H2,1H3
InChIKeyCINPYCBMACKMRM-UHFFFAOYSA-N
XLogP4.31
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(oxan-2-yloxymethyl)phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 139900857
2-(2-methyl-1,4-oxazepan-4-yl)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 62974389
2-[3-(3,4-dichlorophenyl)butoxy]oxane
CID 57302396
2-[3,5-bis(trifluoromethyl)phenyl]-5-(oxan-2-yloxy)pentanehydrazide
CID 126674175
2-[3-[4-(trifluoromethyl)phenyl]propoxy]oxane
CID 118808170
2-(3-phenylhex-5-ynoxy)oxane
CID 10658882
2-methoxy-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol
CID 116712081
2-propyl-1-[3-(trifluoromethyl)phenyl]pentan-1-ol
CID 115792392
2-(3-methylpentoxy)oxane
CID 14309360
(1R,2R)-2-amino-3-(oxan-2-yloxy)-1-phenylpropan-1-ol
CID 14199162
2-(3-phenylhept-6-ynoxy)oxane
CID 10683626
2-(propan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60903667

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(oxan-2-yloxy)-1-[3-(trifluoromethyl)phenyl]butan-1-ol?
The IUPAC name of 2-methyl-4-(oxan-2-yloxy)-1-[3-(trifluoromethyl)phenyl]butan-1-ol (CID 164669225) is 2-methyl-4-(oxan-2-yloxy)-1-[3-(trifluoromethyl)phenyl]butan-1-ol.
What is the SMILES notation for 2-methyl-4-(oxan-2-yloxy)-1-[3-(trifluoromethyl)phenyl]butan-1-ol?
The canonical SMILES for 2-methyl-4-(oxan-2-yloxy)-1-[3-(trifluoromethyl)phenyl]butan-1-ol is CC(CCOC1CCCCO1)C(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-4-(oxan-2-yloxy)-1-[3-(trifluoromethyl)phenyl]butan-1-ol?
The InChIKey is CINPYCBMACKMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O3/c1-12(8-10-23-15-7-2-3-9-22-15)16(21)13-5-4-6-14(11-13)17(18,19)20/h4-6,11-12,15-16,21H,2-3,7-10H2,1H3.
What are the key properties of 2-methyl-4-(oxan-2-yloxy)-1-[3-(trifluoromethyl)phenyl]butan-1-ol?
2-methyl-4-(oxan-2-yloxy)-1-[3-(trifluoromethyl)phenyl]butan-1-ol has a molecular weight of 332.36 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(oxan-2-yloxy)-1-[3-(trifluoromethyl)phenyl]butan-1-ol is sourced from PubChem (CID 164669225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).