3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-amine

C14H12FN3O — CID 81325452

IUPAC3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(F)cc(OCc2ncccn2)c1
InChIInChI=1S/C14H12FN3O/c15-12-7-11(3-1-4-16)8-13(9-12)19-10-14-17-5-2-6-18-14/h2,5-9H,4,10,16H2
InChIKeyNKYYBRBFQWDWGU-UHFFFAOYSA-N
MW257.27 g/mol
LogP1.50
Rot. Bonds3

About 3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-amine

3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-amine (PubChem CID 81325452) has the molecular formula C14H12FN3O and a molecular weight of 257.27 g/mol. Its IUPAC name is 3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-amine
PubChem CID81325452
Molecular FormulaC14H12FN3O
Molecular Weight257.27 g/mol
Exact Mass257.10
IUPAC Name3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(F)cc(OCc2ncccn2)c1
InChIInChI=1S/C14H12FN3O/c15-12-7-11(3-1-4-16)8-13(9-12)19-10-14-17-5-2-6-18-14/h2,5-9H,4,10,16H2
InChIKeyNKYYBRBFQWDWGU-UHFFFAOYSA-N
XLogP1.50
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ol
CID 81326043
4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenoxy]methyl]phenol
CID 81326535
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-[(2,5-dichlorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
CID 81314508
3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-amine
CID 81325990
3-[3-(cyclopentylmethoxy)-5-fluorophenyl]prop-2-yn-1-amine
CID 81326455
3-[3-fluoro-5-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine
CID 81325676
3-[3-fluoro-5-[(3-methoxyphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 79697880
3-[3-fluoro-5-[(3-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 79706453
3-[3-fluoro-5-(phenylmethoxymethyl)phenyl]prop-2-yn-1-amine
CID 79706894
3-[3-[(3-ethylphenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79697897

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-amine (CID 81325452) is 3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-amine is NCC#Cc1cc(F)cc(OCc2ncccn2)c1.
What is the InChIKey of 3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-amine?
The InChIKey is NKYYBRBFQWDWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O/c15-12-7-11(3-1-4-16)8-13(9-12)19-10-14-17-5-2-6-18-14/h2,5-9H,4,10,16H2.
What are the key properties of 3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-amine?
3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-amine has a molecular weight of 257.27 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 81325452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).