3-[3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-ol

C15H17F3O3 — CID 63214543

IUPAC3-[3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-ol
SMILESCc1cc(C#CCO)ccc1OCCCOCC(F)(F)F
InChIInChI=1S/C15H17F3O3/c1-12-10-13(4-2-7-19)5-6-14(12)21-9-3-8-20-11-15(16,17)18/h5-6,10,19H,3,7-9,11H2,1H3
InChIKeyBSHSFKQFTSVKBL-UHFFFAOYSA-N
MW302.29 g/mol
LogP2.69
Rot. Bonds6

About 3-[3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-ol

3-[3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-ol (PubChem CID 63214543) has the molecular formula C15H17F3O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is 3-[3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-ol
PubChem CID63214543
Molecular FormulaC15H17F3O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Name3-[3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-ol
SMILESCc1cc(C#CCO)ccc1OCCCOCC(F)(F)F
InChIInChI=1S/C15H17F3O3/c1-12-10-13(4-2-7-19)5-6-14(12)21-9-3-8-20-11-15(16,17)18/h5-6,10,19H,3,7-9,11H2,1H3
InChIKeyBSHSFKQFTSVKBL-UHFFFAOYSA-N
XLogP2.69
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloroprop-1-ynyl)-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 63214416
4-[3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]but-3-yn-1-ol
CID 63214842
3-(3-methyl-4-nonoxyphenyl)prop-2-yn-1-ol
CID 63418820
3-[4-(2-ethoxyethoxy)-3-methylphenyl]prop-2-yn-1-ol
CID 63214275
3-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-yn-1-ol
CID 106455436
4-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]but-3-yn-1-ol
CID 64565315
4-bromo-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 55162879
3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 104651426
3-(4-methoxy-3-methylphenyl)prop-2-yn-1-ol
CID 60799682
4-[4-(2-butoxyethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214238
4-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-2-methylbenzene
CID 103411433
3-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-ol
CID 63214707

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-ol (CID 63214543) is 3-[3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-ol is Cc1cc(C#CCO)ccc1OCCCOCC(F)(F)F.
What is the InChIKey of 3-[3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-ol?
The InChIKey is BSHSFKQFTSVKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O3/c1-12-10-13(4-2-7-19)5-6-14(12)21-9-3-8-20-11-15(16,17)18/h5-6,10,19H,3,7-9,11H2,1H3.
What are the key properties of 3-[3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-ol?
3-[3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-ol has a molecular weight of 302.29 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 63214543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).