3-[3-fluoro-5-[(3-methoxyphenoxy)methyl]phenyl]prop-2-yn-1-amine

C17H16FNO2 — CID 79697880

IUPAC3-[3-fluoro-5-[(3-methoxyphenoxy)methyl]phenyl]prop-2-yn-1-amine
SMILESCOc1cccc(OCc2cc(F)cc(C#CCN)c2)c1
InChIInChI=1S/C17H16FNO2/c1-20-16-5-2-6-17(11-16)21-12-14-8-13(4-3-7-19)9-15(18)10-14/h2,5-6,8-11H,7,12,19H2,1H3
InChIKeyLBEIJDYLQIQOIE-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.72
Rot. Bonds4

About 3-[3-fluoro-5-[(3-methoxyphenoxy)methyl]phenyl]prop-2-yn-1-amine

3-[3-fluoro-5-[(3-methoxyphenoxy)methyl]phenyl]prop-2-yn-1-amine (PubChem CID 79697880) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-[3-fluoro-5-[(3-methoxyphenoxy)methyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-fluoro-5-[(3-methoxyphenoxy)methyl]phenyl]prop-2-yn-1-amine
PubChem CID79697880
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name3-[3-fluoro-5-[(3-methoxyphenoxy)methyl]phenyl]prop-2-yn-1-amine
SMILESCOc1cccc(OCc2cc(F)cc(C#CCN)c2)c1
InChIInChI=1S/C17H16FNO2/c1-20-16-5-2-6-17(11-16)21-12-14-8-13(4-3-7-19)9-15(18)10-14/h2,5-6,8-11H,7,12,19H2,1H3
InChIKeyLBEIJDYLQIQOIE-UHFFFAOYSA-N
XLogP2.72
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
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-[(3-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 79706453
3-[3-[(3-ethylphenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79697897
[3-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methoxy]phenyl]methanol
CID 79698141
3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 55025222
3-[3-[(2-chlorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79706055
3-[3-fluoro-5-(phenylmethoxymethyl)phenyl]prop-2-yn-1-amine
CID 79706894
4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenoxy]methyl]phenol
CID 81326535
3-(3-methoxyphenyl)prop-2-yn-1-amine;hydrochloride
CID 75365696
1-fluoro-4-[(3-methoxyphenoxy)methyl]benzene
CID 59165653
3-[3-(phenoxymethyl)phenyl]prop-2-yn-1-amine
CID 54969909
3-[(3-cyano-5-methoxyphenoxy)methyl]-5-fluorobenzonitrile
CID 103566793
3-[2-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-yn-1-amine
CID 65325186

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-[(3-methoxyphenoxy)methyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-fluoro-5-[(3-methoxyphenoxy)methyl]phenyl]prop-2-yn-1-amine (CID 79697880) is 3-[3-fluoro-5-[(3-methoxyphenoxy)methyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-fluoro-5-[(3-methoxyphenoxy)methyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-fluoro-5-[(3-methoxyphenoxy)methyl]phenyl]prop-2-yn-1-amine is COc1cccc(OCc2cc(F)cc(C#CCN)c2)c1.
What is the InChIKey of 3-[3-fluoro-5-[(3-methoxyphenoxy)methyl]phenyl]prop-2-yn-1-amine?
The InChIKey is LBEIJDYLQIQOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2/c1-20-16-5-2-6-17(11-16)21-12-14-8-13(4-3-7-19)9-15(18)10-14/h2,5-6,8-11H,7,12,19H2,1H3.
What are the key properties of 3-[3-fluoro-5-[(3-methoxyphenoxy)methyl]phenyl]prop-2-yn-1-amine?
3-[3-fluoro-5-[(3-methoxyphenoxy)methyl]phenyl]prop-2-yn-1-amine has a molecular weight of 285.32 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-[(3-methoxyphenoxy)methyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 79697880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).