2-(2,5-dimethyl-4-propoxyphenyl)-1,1,1-trifluorobutan-2-ol

C15H21F3O2 — CID 83959004

IUPAC2-(2,5-dimethyl-4-propoxyphenyl)-1,1,1-trifluorobutan-2-ol
SMILESCCCOc1cc(C)c(C(O)(CC)C(F)(F)F)cc1C
InChIInChI=1S/C15H21F3O2/c1-5-7-20-13-9-10(3)12(8-11(13)4)14(19,6-2)15(16,17)18/h8-9,19H,5-7H2,1-4H3
InChIKeyLHLCPMIFKHNTRM-UHFFFAOYSA-N
MW290.33 g/mol
LogP4.25
Rot. Bonds5

About 2-(2,5-dimethyl-4-propoxyphenyl)-1,1,1-trifluorobutan-2-ol

2-(2,5-dimethyl-4-propoxyphenyl)-1,1,1-trifluorobutan-2-ol (PubChem CID 83959004) has the molecular formula C15H21F3O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is 2-(2,5-dimethyl-4-propoxyphenyl)-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name2-(2,5-dimethyl-4-propoxyphenyl)-1,1,1-trifluorobutan-2-ol
PubChem CID83959004
Molecular FormulaC15H21F3O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Name2-(2,5-dimethyl-4-propoxyphenyl)-1,1,1-trifluorobutan-2-ol
SMILESCCCOc1cc(C)c(C(O)(CC)C(F)(F)F)cc1C
InChIInChI=1S/C15H21F3O2/c1-5-7-20-13-9-10(3)12(8-11(13)4)14(19,6-2)15(16,17)18/h8-9,19H,5-7H2,1-4H3
InChIKeyLHLCPMIFKHNTRM-UHFFFAOYSA-N
XLogP4.25
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1,1,1-trifluoro-2-(2,4,5-trimethylphenyl)propan-2-ol
CID 64985200
1,1,1-trifluoro-2-(4-propoxyphenyl)butan-2-ol
CID 83957964
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
2-(4-ethoxy-2,3-dimethylphenyl)-1,1,1-trifluorobutan-2-ol
CID 83958906
1,1,1-trifluoro-2-(2-fluoro-4,5-dipropoxyphenyl)propan-2-ol
CID 83949980
1,1,1-trifluoro-2-(4-methoxy-2,3,6-trimethylphenyl)butan-2-ol
CID 83958837
1,1,1-trifluoro-2-(2-methoxy-5-methylphenyl)butan-2-ol
CID 83958038
4,5-dimethyl-2-propoxyphenol
CID 82053946
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
2-(3,5-dimethyl-2-propoxyphenyl)-1,1,1-trifluoropropan-2-ol
CID 83959162
1,1,1-trifluoro-2-[2-propoxy-5-(trifluoromethyl)phenyl]propan-2-ol
CID 83949751
1,2,3,4-tetramethyl-5-propoxybenzene
CID 143028127

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-4-propoxyphenyl)-1,1,1-trifluorobutan-2-ol?
The IUPAC name of 2-(2,5-dimethyl-4-propoxyphenyl)-1,1,1-trifluorobutan-2-ol (CID 83959004) is 2-(2,5-dimethyl-4-propoxyphenyl)-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for 2-(2,5-dimethyl-4-propoxyphenyl)-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for 2-(2,5-dimethyl-4-propoxyphenyl)-1,1,1-trifluorobutan-2-ol is CCCOc1cc(C)c(C(O)(CC)C(F)(F)F)cc1C.
What is the InChIKey of 2-(2,5-dimethyl-4-propoxyphenyl)-1,1,1-trifluorobutan-2-ol?
The InChIKey is LHLCPMIFKHNTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O2/c1-5-7-20-13-9-10(3)12(8-11(13)4)14(19,6-2)15(16,17)18/h8-9,19H,5-7H2,1-4H3.
What are the key properties of 2-(2,5-dimethyl-4-propoxyphenyl)-1,1,1-trifluorobutan-2-ol?
2-(2,5-dimethyl-4-propoxyphenyl)-1,1,1-trifluorobutan-2-ol has a molecular weight of 290.33 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-4-propoxyphenyl)-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 83959004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).