2-butoxy-3,4,6-trifluoro-5-propan-2-ylphenol

C13H17F3O2 — CID 88539081

IUPAC2-butoxy-3,4,6-trifluoro-5-propan-2-ylphenol
SMILESCCCCOc1c(O)c(F)c(C(C)C)c(F)c1F
InChIInChI=1S/C13H17F3O2/c1-4-5-6-18-13-11(16)9(14)8(7(2)3)10(15)12(13)17/h7,17H,4-6H2,1-3H3
InChIKeyWJKDCOKNGZBNIS-UHFFFAOYSA-N
MW262.27 g/mol
LogP4.11
Rot. Bonds5

About 2-butoxy-3,4,6-trifluoro-5-propan-2-ylphenol

2-butoxy-3,4,6-trifluoro-5-propan-2-ylphenol (PubChem CID 88539081) has the molecular formula C13H17F3O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-butoxy-3,4,6-trifluoro-5-propan-2-ylphenol.

Molecular Properties

Compound Name2-butoxy-3,4,6-trifluoro-5-propan-2-ylphenol
PubChem CID88539081
Molecular FormulaC13H17F3O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name2-butoxy-3,4,6-trifluoro-5-propan-2-ylphenol
SMILESCCCCOc1c(O)c(F)c(C(C)C)c(F)c1F
InChIInChI=1S/C13H17F3O2/c1-4-5-6-18-13-11(16)9(14)8(7(2)3)10(15)12(13)17/h7,17H,4-6H2,1-3H3
InChIKeyWJKDCOKNGZBNIS-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-butoxy-3,4,6-trifluoro-5-propan-2-ylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-butoxy-2,3,5,6-tetrafluorobenzoic acid
CID 4771143
3-butoxy-1,2,4,5-tetrafluorobenzene
CID 22416140
2-butoxybenzene-1,3-diol
CID 101011168
1-butoxy-2,3-difluoro-4-(3-methylbutoxy)benzene
CID 170380825
4-[2-[4-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)ethynyl]phenyl]ethynyl]phenol
CID 122666384
1-(2-butoxy-3,5-difluorophenyl)ethanol
CID 91656918
1,2,4,5-tetrafluoro-3-hexoxy-6-iodobenzene
CID 102045487
4-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl octanoate
CID 145107450
2,3,5,6-tetrafluoro-4-octoxybenzoic acid
CID 14793573
6,11,20,25,34,39-hexakis-decoxy-5,7,10,12,19,21,24,26,33,35,38,40-dodecafluorotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39,41-henicosaene
CID 101373436
2,3,5,6-tetrafluoro-4-hexadecoxybenzenesulfonic acid
CID 58030913
4,8-dibutoxy-2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole
CID 176856993

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-3,4,6-trifluoro-5-propan-2-ylphenol?
The IUPAC name of 2-butoxy-3,4,6-trifluoro-5-propan-2-ylphenol (CID 88539081) is 2-butoxy-3,4,6-trifluoro-5-propan-2-ylphenol.
What is the SMILES notation for 2-butoxy-3,4,6-trifluoro-5-propan-2-ylphenol?
The canonical SMILES for 2-butoxy-3,4,6-trifluoro-5-propan-2-ylphenol is CCCCOc1c(O)c(F)c(C(C)C)c(F)c1F.
What is the InChIKey of 2-butoxy-3,4,6-trifluoro-5-propan-2-ylphenol?
The InChIKey is WJKDCOKNGZBNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O2/c1-4-5-6-18-13-11(16)9(14)8(7(2)3)10(15)12(13)17/h7,17H,4-6H2,1-3H3.
What are the key properties of 2-butoxy-3,4,6-trifluoro-5-propan-2-ylphenol?
2-butoxy-3,4,6-trifluoro-5-propan-2-ylphenol has a molecular weight of 262.27 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-3,4,6-trifluoro-5-propan-2-ylphenol is sourced from PubChem (CID 88539081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).