4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenoxy]methyl]phenol

C16H14FNO2 — CID 81326535

IUPAC4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenoxy]methyl]phenol
SMILESNCC#Cc1cc(F)cc(OCc2ccc(O)cc2)c1
InChIInChI=1S/C16H14FNO2/c17-14-8-13(2-1-7-18)9-16(10-14)20-11-12-3-5-15(19)6-4-12/h3-6,8-10,19H,7,11,18H2
InChIKeyCMXVNEBMSZOFII-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.42
Rot. Bonds3

About 4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenoxy]methyl]phenol

4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenoxy]methyl]phenol (PubChem CID 81326535) has the molecular formula C16H14FNO2 and a molecular weight of 271.29 g/mol. Its IUPAC name is 4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenoxy]methyl]phenol.

Molecular Properties

Compound Name4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenoxy]methyl]phenol
PubChem CID81326535
Molecular FormulaC16H14FNO2
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Name4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenoxy]methyl]phenol
SMILESNCC#Cc1cc(F)cc(OCc2ccc(O)cc2)c1
InChIInChI=1S/C16H14FNO2/c17-14-8-13(2-1-7-18)9-16(10-14)20-11-12-3-5-15(19)6-4-12/h3-6,8-10,19H,7,11,18H2
InChIKeyCMXVNEBMSZOFII-UHFFFAOYSA-N
XLogP2.42
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 81325452
3-[3-[(2,5-dichlorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
CID 81314508
3-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]prop-2-yn-1-amine
CID 81325837
3-[3-(2,2-difluoroethoxy)-5-fluorophenyl]prop-2-yn-1-amine
CID 81326532
[3-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methoxy]phenyl]methanol
CID 79698141
3-[3-fluoro-5-[(3-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 79706453
3-[3-fluoro-5-[(3-methoxyphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 79697880
3-[3-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol
CID 107885357
3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-amine
CID 81325990
3-[3-[(3-ethylphenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79697897
3-[3-(cyclopentylmethoxy)-5-fluorophenyl]prop-2-yn-1-amine
CID 81326455
3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 55025222

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenoxy]methyl]phenol?
The IUPAC name of 4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenoxy]methyl]phenol (CID 81326535) is 4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenoxy]methyl]phenol.
What is the SMILES notation for 4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenoxy]methyl]phenol?
The canonical SMILES for 4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenoxy]methyl]phenol is NCC#Cc1cc(F)cc(OCc2ccc(O)cc2)c1.
What is the InChIKey of 4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenoxy]methyl]phenol?
The InChIKey is CMXVNEBMSZOFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2/c17-14-8-13(2-1-7-18)9-16(10-14)20-11-12-3-5-15(19)6-4-12/h3-6,8-10,19H,7,11,18H2.
What are the key properties of 4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenoxy]methyl]phenol?
4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenoxy]methyl]phenol has a molecular weight of 271.29 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenoxy]methyl]phenol is sourced from PubChem (CID 81326535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).