1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-ol

C13H17F3O2 — CID 55095136

IUPAC1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-ol
SMILESCc1ccccc1CC(O)CCOCC(F)(F)F
InChIInChI=1S/C13H17F3O2/c1-10-4-2-3-5-11(10)8-12(17)6-7-18-9-13(14,15)16/h2-5,12,17H,6-9H2,1H3
InChIKeyQLWPUYOLQOQWTJ-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.87
Rot. Bonds6

About 1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-ol

1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-ol (PubChem CID 55095136) has the molecular formula C13H17F3O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-ol.

Molecular Properties

Compound Name1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-ol
PubChem CID55095136
Molecular FormulaC13H17F3O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-ol
SMILESCc1ccccc1CC(O)CCOCC(F)(F)F
InChIInChI=1S/C13H17F3O2/c1-10-4-2-3-5-11(10)8-12(17)6-7-18-9-13(14,15)16/h2-5,12,17H,6-9H2,1H3
InChIKeyQLWPUYOLQOQWTJ-UHFFFAOYSA-N
XLogP2.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]-2-methylbenzene
CID 66048153
1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 113229487
4-(2,2,2-trifluoroethoxy)-1-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 103147476
4-(2,2,2-trifluoroethoxy)-1-[3-(trifluoromethyl)phenyl]butan-2-ol
CID 103147587
4-(dimethylamino)-1-(2-methylphenyl)butan-2-ol
CID 115345853
4-ethoxy-1-(2-fluorophenyl)butan-2-ol
CID 62607286
1-(furan-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol
CID 103147367
N-methyl-N-[(2-methylphenyl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 86829390
3-(2,2,2-trifluoroethoxy)-1-[2-(trifluoromethyl)phenyl]propan-1-ol
CID 103147504
1-(2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 55182098
1-(dimethylamino)-3-(2-methylphenyl)propan-2-ol
CID 79087104
2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111360617

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-ol?
The IUPAC name of 1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-ol (CID 55095136) is 1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-ol.
What is the SMILES notation for 1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-ol?
The canonical SMILES for 1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-ol is Cc1ccccc1CC(O)CCOCC(F)(F)F.
What is the InChIKey of 1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-ol?
The InChIKey is QLWPUYOLQOQWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O2/c1-10-4-2-3-5-11(10)8-12(17)6-7-18-9-13(14,15)16/h2-5,12,17H,6-9H2,1H3.
What are the key properties of 1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-ol?
1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-ol has a molecular weight of 262.27 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-ol is sourced from PubChem (CID 55095136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).