4-[3-(4,4,4-trifluorobutoxymethyl)phenyl]but-3-yn-1-ol

C15H17F3O2 — CID 82788667

IUPAC4-[3-(4,4,4-trifluorobutoxymethyl)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cccc(COCCCC(F)(F)F)c1
InChIInChI=1S/C15H17F3O2/c16-15(17,18)8-4-10-20-12-14-7-3-6-13(11-14)5-1-2-9-19/h3,6-7,11,19H,2,4,8-10,12H2
InChIKeyUFYKSQRAQMDSTH-UHFFFAOYSA-N
MW286.29 g/mol
LogP3.28
Rot. Bonds6

About 4-[3-(4,4,4-trifluorobutoxymethyl)phenyl]but-3-yn-1-ol

4-[3-(4,4,4-trifluorobutoxymethyl)phenyl]but-3-yn-1-ol (PubChem CID 82788667) has the molecular formula C15H17F3O2 and a molecular weight of 286.29 g/mol. Its IUPAC name is 4-[3-(4,4,4-trifluorobutoxymethyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-(4,4,4-trifluorobutoxymethyl)phenyl]but-3-yn-1-ol
PubChem CID82788667
Molecular FormulaC15H17F3O2
Molecular Weight286.29 g/mol
Exact Mass286.12
IUPAC Name4-[3-(4,4,4-trifluorobutoxymethyl)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cccc(COCCCC(F)(F)F)c1
InChIInChI=1S/C15H17F3O2/c16-15(17,18)8-4-10-20-12-14-7-3-6-13(11-14)5-1-2-9-19/h3,6-7,11,19H,2,4,8-10,12H2
InChIKeyUFYKSQRAQMDSTH-UHFFFAOYSA-N
XLogP3.28
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol
CID 82806535
4-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]but-3-yn-1-ol
CID 82958874
3-[3-(4,4,4-trifluorobutoxy)phenyl]prop-2-yn-1-ol
CID 113327190
4-[3-fluoro-5-(phenylmethoxymethyl)phenyl]but-3-yn-1-ol
CID 79699501
1-phenoxy-3-(4,4,4-trifluorobutoxymethyl)benzene
CID 70229700
3-[3-[2-(3-methoxypropoxy)ethoxymethyl]phenyl]prop-2-yn-1-ol
CID 103179506
4-[4-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol
CID 82806536
4-[3-fluoro-5-(3-methoxypropoxymethyl)phenyl]but-3-yn-1-ol
CID 79710939
(E)-3-[3-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid
CID 82787822
4-[3-(diethylaminomethyl)phenyl]but-3-yn-1-ol
CID 54969736
4-[3-(3-fluoropropoxy)phenyl]but-3-yn-1-ol
CID 81114378
4-[3-(3-phenylpropoxy)phenyl]but-3-yn-1-ol
CID 60800438

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,4,4-trifluorobutoxymethyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-(4,4,4-trifluorobutoxymethyl)phenyl]but-3-yn-1-ol (CID 82788667) is 4-[3-(4,4,4-trifluorobutoxymethyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-(4,4,4-trifluorobutoxymethyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-(4,4,4-trifluorobutoxymethyl)phenyl]but-3-yn-1-ol is OCCC#Cc1cccc(COCCCC(F)(F)F)c1.
What is the InChIKey of 4-[3-(4,4,4-trifluorobutoxymethyl)phenyl]but-3-yn-1-ol?
The InChIKey is UFYKSQRAQMDSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O2/c16-15(17,18)8-4-10-20-12-14-7-3-6-13(11-14)5-1-2-9-19/h3,6-7,11,19H,2,4,8-10,12H2.
What are the key properties of 4-[3-(4,4,4-trifluorobutoxymethyl)phenyl]but-3-yn-1-ol?
4-[3-(4,4,4-trifluorobutoxymethyl)phenyl]but-3-yn-1-ol has a molecular weight of 286.29 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,4,4-trifluorobutoxymethyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 82788667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).