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

C14H14F4O2 — CID 82958874

IUPAC4-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc(COCCC(F)(F)F)c(F)c1
InChIInChI=1S/C14H14F4O2/c15-13-9-11(3-1-2-7-19)4-5-12(13)10-20-8-6-14(16,17)18/h4-5,9,19H,2,6-8,10H2
InChIKeyZHQIKAPISWXUEN-UHFFFAOYSA-N
MW290.26 g/mol
LogP3.03
Rot. Bonds5

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

4-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]but-3-yn-1-ol (PubChem CID 82958874) has the molecular formula C14H14F4O2 and a molecular weight of 290.26 g/mol. Its IUPAC name is 4-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]but-3-yn-1-ol
PubChem CID82958874
Molecular FormulaC14H14F4O2
Molecular Weight290.26 g/mol
Exact Mass290.09
IUPAC Name4-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc(COCCC(F)(F)F)c(F)c1
InChIInChI=1S/C14H14F4O2/c15-13-9-11(3-1-2-7-19)4-5-12(13)10-20-8-6-14(16,17)18/h4-5,9,19H,2,6-8,10H2
InChIKeyZHQIKAPISWXUEN-UHFFFAOYSA-N
XLogP3.03
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 53.03
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

3-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-yn-1-amine
CID 82954541
3-[3-fluoro-4-[(3-methoxy-3-methylbutoxy)methyl]phenyl]prop-2-yn-1-ol
CID 106666501
4-[4-(cyclohexylmethoxymethyl)-3-fluorophenyl]but-3-yn-1-ol
CID 62383213
4-[3-(4,4,4-trifluorobutoxymethyl)phenyl]but-3-yn-1-ol
CID 82788667
4-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]but-3-yn-1-ol
CID 64565315
[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid
CID 82955917
3-[4-fluoro-3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-ol
CID 114675198
4-[3-fluoro-4-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969597
4-[3-fluoro-4-(propylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 54974717
3-fluoro-N'-hydroxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide
CID 82955096
3-[4-(butoxymethyl)-3-fluorophenyl]prop-2-yn-1-amine
CID 54970210
2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
CID 60816903

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]but-3-yn-1-ol (CID 82958874) is 4-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]but-3-yn-1-ol is OCCC#Cc1ccc(COCCC(F)(F)F)c(F)c1.
What is the InChIKey of 4-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]but-3-yn-1-ol?
The InChIKey is ZHQIKAPISWXUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4O2/c15-13-9-11(3-1-2-7-19)4-5-12(13)10-20-8-6-14(16,17)18/h4-5,9,19H,2,6-8,10H2.
What are the key properties of 4-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]but-3-yn-1-ol?
4-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]but-3-yn-1-ol has a molecular weight of 290.26 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 82958874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).