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

C16H12ClFO2 — CID 102619434

IUPAC3-[3-[(2-chloro-5-fluorophenyl)methoxy]phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cccc(OCc2cc(F)ccc2Cl)c1
InChIInChI=1S/C16H12ClFO2/c17-16-7-6-14(18)10-13(16)11-20-15-5-1-3-12(9-15)4-2-8-19/h1,3,5-7,9-10,19H,8,11H2
InChIKeyDCBAIKRCSVDQCV-UHFFFAOYSA-N
MW290.72 g/mol
LogP3.40
Rot. Bonds3

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

3-[3-[(2-chloro-5-fluorophenyl)methoxy]phenyl]prop-2-yn-1-ol (PubChem CID 102619434) has the molecular formula C16H12ClFO2 and a molecular weight of 290.72 g/mol. Its IUPAC name is 3-[3-[(2-chloro-5-fluorophenyl)methoxy]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-[(2-chloro-5-fluorophenyl)methoxy]phenyl]prop-2-yn-1-ol
PubChem CID102619434
Molecular FormulaC16H12ClFO2
Molecular Weight290.72 g/mol
Exact Mass290.05
IUPAC Name3-[3-[(2-chloro-5-fluorophenyl)methoxy]phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cccc(OCc2cc(F)ccc2Cl)c1
InChIInChI=1S/C16H12ClFO2/c17-16-7-6-14(18)10-13(16)11-20-15-5-1-3-12(9-15)4-2-8-19/h1,3,5-7,9-10,19H,8,11H2
InChIKeyDCBAIKRCSVDQCV-UHFFFAOYSA-N
XLogP3.40
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.72
LogP ≤ 53.40
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-[3-[(5-chloro-2-fluorophenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 103049220
3-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801179
3-[3-[(2-chloro-4-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 106868904
1-chloro-3-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 102858065
4-[3-[(4-fluoro-2-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 114348429
3-[3-[(2,5-dimethylphenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 61481933
3-[3-[(2,4-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 62197838
4-chloro-1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 114857364
4-[3-[(2-chloro-3-fluorophenyl)methoxy]phenyl]but-3-yn-1-ol
CID 115983986
2-[(3-chlorophenoxy)methyl]-1,4-difluorobenzene
CID 60975597
1-chloro-4-fluoro-2-[(4-iodophenoxy)methyl]benzene
CID 102616175
(1R)-1-[3-[(2-chloro-5-fluorophenyl)methoxy]phenyl]ethanamine
CID 102615235

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-chloro-5-fluorophenyl)methoxy]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-[(2-chloro-5-fluorophenyl)methoxy]phenyl]prop-2-yn-1-ol (CID 102619434) is 3-[3-[(2-chloro-5-fluorophenyl)methoxy]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-[(2-chloro-5-fluorophenyl)methoxy]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-[(2-chloro-5-fluorophenyl)methoxy]phenyl]prop-2-yn-1-ol is OCC#Cc1cccc(OCc2cc(F)ccc2Cl)c1.
What is the InChIKey of 3-[3-[(2-chloro-5-fluorophenyl)methoxy]phenyl]prop-2-yn-1-ol?
The InChIKey is DCBAIKRCSVDQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFO2/c17-16-7-6-14(18)10-13(16)11-20-15-5-1-3-12(9-15)4-2-8-19/h1,3,5-7,9-10,19H,8,11H2.
What are the key properties of 3-[3-[(2-chloro-5-fluorophenyl)methoxy]phenyl]prop-2-yn-1-ol?
3-[3-[(2-chloro-5-fluorophenyl)methoxy]phenyl]prop-2-yn-1-ol has a molecular weight of 290.72 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-chloro-5-fluorophenyl)methoxy]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 102619434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).