3-[4-fluoro-3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-ol

C12H10F4O2 — CID 114675198

IUPAC3-[4-fluoro-3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(F)c(OCCC(F)(F)F)c1
InChIInChI=1S/C12H10F4O2/c13-10-4-3-9(2-1-6-17)8-11(10)18-7-5-12(14,15)16/h3-4,8,17H,5-7H2
InChIKeyDBQAELWKCXKEPA-UHFFFAOYSA-N
MW262.20 g/mol
LogP2.50
Rot. Bonds3

About 3-[4-fluoro-3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-ol

3-[4-fluoro-3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-ol (PubChem CID 114675198) has the molecular formula C12H10F4O2 and a molecular weight of 262.20 g/mol. Its IUPAC name is 3-[4-fluoro-3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-fluoro-3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-ol
PubChem CID114675198
Molecular FormulaC12H10F4O2
Molecular Weight262.20 g/mol
Exact Mass262.06
IUPAC Name3-[4-fluoro-3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(F)c(OCCC(F)(F)F)c1
InChIInChI=1S/C12H10F4O2/c13-10-4-3-9(2-1-6-17)8-11(10)18-7-5-12(14,15)16/h3-4,8,17H,5-7H2
InChIKeyDBQAELWKCXKEPA-UHFFFAOYSA-N
XLogP2.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.20
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-fluoro-3-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-yn-1-ol
CID 114675273
3-(4-fluoro-3-pentoxyphenyl)prop-2-yn-1-ol
CID 114675177
3-[4-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-ol
CID 114675221
4-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]but-3-yn-1-ol
CID 64565315
3-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-ol
CID 114675253
3-[4-fluoro-3-[2-(oxolan-2-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 114675226
3-[3-(4,4,4-trifluorobutoxy)phenyl]prop-2-yn-1-ol
CID 113327190
3-[4-fluoro-3-[(1-methylpyrazol-3-yl)methoxy]phenyl]prop-2-yn-1-ol
CID 114675290
4-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]but-3-yn-1-ol
CID 82958874
3-[3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-ol
CID 63214543
3-[3-(2-cyclopropylethoxy)-4-fluorophenyl]prop-2-yn-1-amine
CID 114675659
3-[4-fluoro-3-[(6-methoxy-2-pyridinyl)methoxy]phenyl]prop-2-yn-1-ol
CID 114675166

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-fluoro-3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-ol (CID 114675198) is 3-[4-fluoro-3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-fluoro-3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-fluoro-3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-ol is OCC#Cc1ccc(F)c(OCCC(F)(F)F)c1.
What is the InChIKey of 3-[4-fluoro-3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-ol?
The InChIKey is DBQAELWKCXKEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4O2/c13-10-4-3-9(2-1-6-17)8-11(10)18-7-5-12(14,15)16/h3-4,8,17H,5-7H2.
What are the key properties of 3-[4-fluoro-3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-ol?
3-[4-fluoro-3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-ol has a molecular weight of 262.20 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 114675198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).