4,4,4-trifluoro-1-(4-propylphenoxy)butan-2-ol

C13H17F3O2 — CID 167828364

IUPAC4,4,4-trifluoro-1-(4-propylphenoxy)butan-2-ol
SMILESCCCc1ccc(OCC(O)CC(F)(F)F)cc1
InChIInChI=1S/C13H17F3O2/c1-2-3-10-4-6-12(7-5-10)18-9-11(17)8-13(14,15)16/h4-7,11,17H,2-3,8-9H2,1H3
InChIKeyJNUCHEVIEOTHIA-UHFFFAOYSA-N
MW262.27 g/mol
LogP3.33
Rot. Bonds6

About 4,4,4-trifluoro-1-(4-propylphenoxy)butan-2-ol

4,4,4-trifluoro-1-(4-propylphenoxy)butan-2-ol (PubChem CID 167828364) has the molecular formula C13H17F3O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(4-propylphenoxy)butan-2-ol.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(4-propylphenoxy)butan-2-ol
PubChem CID167828364
Molecular FormulaC13H17F3O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name4,4,4-trifluoro-1-(4-propylphenoxy)butan-2-ol
SMILESCCCc1ccc(OCC(O)CC(F)(F)F)cc1
InChIInChI=1S/C13H17F3O2/c1-2-3-10-4-6-12(7-5-10)18-9-11(17)8-13(14,15)16/h4-7,11,17H,2-3,8-9H2,1H3
InChIKeyJNUCHEVIEOTHIA-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(ethylamino)-3-(4-propylphenoxy)propan-2-ol
CID 62548727
1,3-bis(4-butylphenoxy)propan-2-ol
CID 142296403
1-(2-bromo-3,3,3-trifluoropropoxy)-4-propylbenzene
CID 64757902
1-[4-[[4-(2-hydroxybutoxy)phenyl]methyl]phenoxy]butan-2-ol
CID 59871731
1-(3,5-dimethoxyphenoxy)-4,4,4-trifluorobutan-2-ol
CID 166218971
1-cyclopropyl-2-(4-propylphenoxy)ethanol
CID 63908083
4,4,4-trifluoro-1-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]butan-2-ol
CID 119039533
(2R)-4,4,4-trifluoro-1-[4-(2-methyl-1,3-thiazol-4-yl)phenoxy]butan-2-ol
CID 100673610
1-(4-methylpiperazin-1-yl)-3-(4-propylphenoxy)propan-2-ol
CID 2769804
1-piperidin-1-yl-3-(4-propylphenoxy)propan-2-ol chloride
CID 21237668
3,3-dimethyl-1-(4-propylphenoxy)butan-2-amine
CID 62548208
(2R)-3-(4-pentadecylphenoxy)propane-1,2-diol
CID 95907091

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(4-propylphenoxy)butan-2-ol?
The IUPAC name of 4,4,4-trifluoro-1-(4-propylphenoxy)butan-2-ol (CID 167828364) is 4,4,4-trifluoro-1-(4-propylphenoxy)butan-2-ol.
What is the SMILES notation for 4,4,4-trifluoro-1-(4-propylphenoxy)butan-2-ol?
The canonical SMILES for 4,4,4-trifluoro-1-(4-propylphenoxy)butan-2-ol is CCCc1ccc(OCC(O)CC(F)(F)F)cc1.
What is the InChIKey of 4,4,4-trifluoro-1-(4-propylphenoxy)butan-2-ol?
The InChIKey is JNUCHEVIEOTHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O2/c1-2-3-10-4-6-12(7-5-10)18-9-11(17)8-13(14,15)16/h4-7,11,17H,2-3,8-9H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(4-propylphenoxy)butan-2-ol?
4,4,4-trifluoro-1-(4-propylphenoxy)butan-2-ol has a molecular weight of 262.27 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(4-propylphenoxy)butan-2-ol is sourced from PubChem (CID 167828364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).