4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-ol

C13H17F3O3 — CID 105096658

IUPAC4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-ol
SMILESCCOCCCC(O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H17F3O3/c1-2-18-8-4-7-12(17)10-5-3-6-11(9-10)19-13(14,15)16/h3,5-6,9,12,17H,2,4,7-8H2,1H3
InChIKeyBNQANUIWYUMZIP-UHFFFAOYSA-N
MW278.27 g/mol
LogP3.44
Rot. Bonds7

About 4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-ol

4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-ol (PubChem CID 105096658) has the molecular formula C13H17F3O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is 4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-ol.

Molecular Properties

Compound Name4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-ol
PubChem CID105096658
Molecular FormulaC13H17F3O3
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Name4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-ol
SMILESCCOCCCC(O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H17F3O3/c1-2-18-8-4-7-12(17)10-5-3-6-11(9-10)19-13(14,15)16/h3,5-6,9,12,17H,2,4,7-8H2,1H3
InChIKeyBNQANUIWYUMZIP-UHFFFAOYSA-N
XLogP3.44
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 105145885
1-(3-cyclopropyloxyphenyl)-4-ethoxybutan-1-ol
CID 105131562
3-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-ol
CID 107105020
2-amino-1-[3-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 122199367
3-methoxy-3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-ol
CID 103027521
2-(2-bromophenyl)-1-[3-(trifluoromethoxy)phenyl]ethanol
CID 62918413
3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanal
CID 107105425
2-phenoxy-1-[3-(trifluoromethoxy)phenyl]ethanol
CID 62918071
1-hexan-2-yl-3-(trifluoromethoxy)benzene
CID 123947966
(1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride
CID 171229785
N-ethyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-amine
CID 115854010
(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride
CID 171161781

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-ol?
The IUPAC name of 4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-ol (CID 105096658) is 4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-ol.
What is the SMILES notation for 4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-ol?
The canonical SMILES for 4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-ol is CCOCCCC(O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-ol?
The InChIKey is BNQANUIWYUMZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O3/c1-2-18-8-4-7-12(17)10-5-3-6-11(9-10)19-13(14,15)16/h3,5-6,9,12,17H,2,4,7-8H2,1H3.
What are the key properties of 4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-ol?
4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-ol has a molecular weight of 278.27 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-[3-(trifluoromethoxy)phenyl]butan-1-ol is sourced from PubChem (CID 105096658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).