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

C13H17F3O2 — CID 83957964

IUPAC1,1,1-trifluoro-2-(4-propoxyphenyl)butan-2-ol
SMILESCCCOc1ccc(C(O)(CC)C(F)(F)F)cc1
InChIInChI=1S/C13H17F3O2/c1-3-9-18-11-7-5-10(6-8-11)12(17,4-2)13(14,15)16/h5-8,17H,3-4,9H2,1-2H3
InChIKeyYMFWMFKILGOSOT-UHFFFAOYSA-N
MW262.27 g/mol
LogP3.64
Rot. Bonds5

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

1,1,1-trifluoro-2-(4-propoxyphenyl)butan-2-ol (PubChem CID 83957964) has the molecular formula C13H17F3O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(4-propoxyphenyl)butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(4-propoxyphenyl)butan-2-ol
PubChem CID83957964
Molecular FormulaC13H17F3O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name1,1,1-trifluoro-2-(4-propoxyphenyl)butan-2-ol
SMILESCCCOc1ccc(C(O)(CC)C(F)(F)F)cc1
InChIInChI=1S/C13H17F3O2/c1-3-9-18-11-7-5-10(6-8-11)12(17,4-2)13(14,15)16/h5-8,17H,3-4,9H2,1-2H3
InChIKeyYMFWMFKILGOSOT-UHFFFAOYSA-N
XLogP3.64
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-propoxyphenyl)heptan-2-ol
CID 156764535
2-methyl-3-(4-propoxyphenyl)pentan-3-ol
CID 62796253
1-(4-fluorophenyl)-1-(4-propoxyphenyl)ethanol
CID 62795916
1-(1,1-difluoroethyl)-4-(4-propoxyphenyl)benzene
CID 23188574
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800
4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoic acid
CID 83959683
1-(2-hydroperoxypropan-2-yl)-4-propoxybenzene
CID 11481238
2-hydroxy-2-(4-propoxyphenyl)propanoic acid
CID 61237802
ethyl 2,2-difluoro-2-(4-propoxyphenyl)acetate
CID 55120663
1-butoxy-4-(trifluoromethyl)benzene;ethane
CID 144593328
2-amino-2-(4-propoxyphenyl)propan-1-ol
CID 61056640
2-fluoro-3,3-dimethyl-2-(4-propoxyphenyl)butan-1-amine
CID 112566600

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(4-propoxyphenyl)butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(4-propoxyphenyl)butan-2-ol (CID 83957964) is 1,1,1-trifluoro-2-(4-propoxyphenyl)butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(4-propoxyphenyl)butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(4-propoxyphenyl)butan-2-ol is CCCOc1ccc(C(O)(CC)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-2-(4-propoxyphenyl)butan-2-ol?
The InChIKey is YMFWMFKILGOSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O2/c1-3-9-18-11-7-5-10(6-8-11)12(17,4-2)13(14,15)16/h5-8,17H,3-4,9H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-(4-propoxyphenyl)butan-2-ol?
1,1,1-trifluoro-2-(4-propoxyphenyl)butan-2-ol has a molecular weight of 262.27 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(4-propoxyphenyl)butan-2-ol is sourced from PubChem (CID 83957964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).