1-phenyl-3-(4,4,4-trifluorobutoxy)propan-1-ol

C13H17F3O2 — CID 116693441

IUPAC1-phenyl-3-(4,4,4-trifluorobutoxy)propan-1-ol
SMILESOC(CCOCCCC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H17F3O2/c14-13(15,16)8-4-9-18-10-7-12(17)11-5-2-1-3-6-11/h1-3,5-6,12,17H,4,7-10H2
InChIKeyYTEIFBAMCCPQRV-UHFFFAOYSA-N
MW262.27 g/mol
LogP3.47
Rot. Bonds7

About 1-phenyl-3-(4,4,4-trifluorobutoxy)propan-1-ol

1-phenyl-3-(4,4,4-trifluorobutoxy)propan-1-ol (PubChem CID 116693441) has the molecular formula C13H17F3O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 1-phenyl-3-(4,4,4-trifluorobutoxy)propan-1-ol.

Molecular Properties

Compound Name1-phenyl-3-(4,4,4-trifluorobutoxy)propan-1-ol
PubChem CID116693441
Molecular FormulaC13H17F3O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name1-phenyl-3-(4,4,4-trifluorobutoxy)propan-1-ol
SMILESOC(CCOCCCC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H17F3O2/c14-13(15,16)8-4-9-18-10-7-12(17)11-5-2-1-3-6-11/h1-3,5-6,12,17H,4,7-10H2
InChIKeyYTEIFBAMCCPQRV-UHFFFAOYSA-N
XLogP3.47
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.47
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

3-(3-methylsilyloxypropoxy)-1-phenylpropan-1-ol
CID 154022716
1-phenyl-4-(trifluoromethoxy)butan-1-ol
CID 79423276
5,5,5-trifluoro-1-(3-fluorophenyl)pentan-1-ol
CID 115515411
1-phenyl-4-phenylmethoxybutan-1-ol
CID 101407523
1-naphthalen-2-yl-2-(4,4,4-trifluorobutoxy)ethanol
CID 82783054
1-(3-aminophenyl)-5,5,5-trifluoropentan-1-ol
CID 106695875
3-(2,2,2-trifluoroethoxy)-1-[2-(trifluoromethyl)phenyl]propan-1-ol
CID 103147504
1,1,1-trifluoro-4-(4,4,4-trifluorobutoxy)butane
CID 22483429
(1S)-1-phenyl-2-(2,2,2-trifluoroethoxy)ethanol
CID 162372103
(1S)-3,3,3-trifluoro-1-phenylpropan-1-ol
CID 54591246
(1R)-3,3,3-trifluoro-1-phenylpropan-1-ol
CID 92981235
5,5,5-trifluoro-1-phenylpentane-1,4-diol
CID 79423436

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(4,4,4-trifluorobutoxy)propan-1-ol?
The IUPAC name of 1-phenyl-3-(4,4,4-trifluorobutoxy)propan-1-ol (CID 116693441) is 1-phenyl-3-(4,4,4-trifluorobutoxy)propan-1-ol.
What is the SMILES notation for 1-phenyl-3-(4,4,4-trifluorobutoxy)propan-1-ol?
The canonical SMILES for 1-phenyl-3-(4,4,4-trifluorobutoxy)propan-1-ol is OC(CCOCCCC(F)(F)F)c1ccccc1.
What is the InChIKey of 1-phenyl-3-(4,4,4-trifluorobutoxy)propan-1-ol?
The InChIKey is YTEIFBAMCCPQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O2/c14-13(15,16)8-4-9-18-10-7-12(17)11-5-2-1-3-6-11/h1-3,5-6,12,17H,4,7-10H2.
What are the key properties of 1-phenyl-3-(4,4,4-trifluorobutoxy)propan-1-ol?
1-phenyl-3-(4,4,4-trifluorobutoxy)propan-1-ol has a molecular weight of 262.27 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(4,4,4-trifluorobutoxy)propan-1-ol is sourced from PubChem (CID 116693441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).