3-[3-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol

C16H11ClF2O2 — CID 107885357

IUPAC3-[3-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cc(F)cc(OCc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C16H11ClF2O2/c17-15-4-3-12(8-16(15)19)10-21-14-7-11(2-1-5-20)6-13(18)9-14/h3-4,6-9,20H,5,10H2
InChIKeyYDZUOBZLMTVQNM-UHFFFAOYSA-N
MW308.71 g/mol
LogP3.54
Rot. Bonds3

About 3-[3-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol

3-[3-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol (PubChem CID 107885357) has the molecular formula C16H11ClF2O2 and a molecular weight of 308.71 g/mol. Its IUPAC name is 3-[3-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol
PubChem CID107885357
Molecular FormulaC16H11ClF2O2
Molecular Weight308.71 g/mol
Exact Mass308.04
IUPAC Name3-[3-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cc(F)cc(OCc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C16H11ClF2O2/c17-15-4-3-12(8-16(15)19)10-21-14-7-11(2-1-5-20)6-13(18)9-14/h3-4,6-9,20H,5,10H2
InChIKeyYDZUOBZLMTVQNM-UHFFFAOYSA-N
XLogP3.54
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.71
LogP ≤ 53.54
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-[(4-chloro-3-fluorophenoxy)methyl]phenyl]prop-2-yn-1-ol
CID 82717242
1-[(3-chloro-4-fluorophenyl)methoxy]-3-(3-chloroprop-1-ynyl)-5-fluorobenzene
CID 103040606
4-[3-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 81315261
3-[2-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol
CID 107885336
3-[3-[(2,5-dichlorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
CID 81314508
4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenoxy]methyl]phenol
CID 81326535
3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 81326043
3-[3-fluoro-5-(2-phenoxyethoxy)phenyl]prop-2-yn-1-ol
CID 81314113
4-[3-[(2-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 81314615
1-chloro-4-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 107885382
3-[3-fluoro-5-[(4-fluoro-2-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 114348434
1-chloro-4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzene
CID 107888358

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol (CID 107885357) is 3-[3-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol is OCC#Cc1cc(F)cc(OCc2ccc(Cl)c(F)c2)c1.
What is the InChIKey of 3-[3-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol?
The InChIKey is YDZUOBZLMTVQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2O2/c17-15-4-3-12(8-16(15)19)10-21-14-7-11(2-1-5-20)6-13(18)9-14/h3-4,6-9,20H,5,10H2.
What are the key properties of 3-[3-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol?
3-[3-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol has a molecular weight of 308.71 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol is sourced from PubChem (CID 107885357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).