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

C17H16FNO — CID 79706894

IUPAC3-[3-fluoro-5-(phenylmethoxymethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(F)cc(COCc2ccccc2)c1
InChIInChI=1S/C17H16FNO/c18-17-10-15(7-4-8-19)9-16(11-17)13-20-12-14-5-2-1-3-6-14/h1-3,5-6,9-11H,8,12-13,19H2
InChIKeyAIJXPYGCHVDAQX-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.85
Rot. Bonds4

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

3-[3-fluoro-5-(phenylmethoxymethyl)phenyl]prop-2-yn-1-amine (PubChem CID 79706894) has the molecular formula C17H16FNO and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-[3-fluoro-5-(phenylmethoxymethyl)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-fluoro-5-(phenylmethoxymethyl)phenyl]prop-2-yn-1-amine
PubChem CID79706894
Molecular FormulaC17H16FNO
Molecular Weight269.32 g/mol
Exact Mass269.12
IUPAC Name3-[3-fluoro-5-(phenylmethoxymethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(F)cc(COCc2ccccc2)c1
InChIInChI=1S/C17H16FNO/c18-17-10-15(7-4-8-19)9-16(11-17)13-20-12-14-5-2-1-3-6-14/h1-3,5-6,9-11H,8,12-13,19H2
InChIKeyAIJXPYGCHVDAQX-UHFFFAOYSA-N
XLogP2.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.85
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

4-[3-fluoro-5-(phenylmethoxymethyl)phenyl]but-3-yn-1-ol
CID 79699501
3-[3-[(2-chlorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79706055
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-[(2-fluorophenyl)methoxymethyl]phenyl]prop-2-yn-1-amine
CID 63934930
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-(cycloheptyloxymethyl)-5-fluorophenyl]prop-2-yn-1-amine
CID 79706285
4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenoxy]methyl]phenol
CID 81326535
3-[3-(phenoxymethyl)phenyl]prop-2-yn-1-amine
CID 54969909
3-[3-(ethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol
CID 79709894
3-[3-fluoro-5-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 81325452

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-(phenylmethoxymethyl)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-fluoro-5-(phenylmethoxymethyl)phenyl]prop-2-yn-1-amine (CID 79706894) is 3-[3-fluoro-5-(phenylmethoxymethyl)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-fluoro-5-(phenylmethoxymethyl)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-fluoro-5-(phenylmethoxymethyl)phenyl]prop-2-yn-1-amine is NCC#Cc1cc(F)cc(COCc2ccccc2)c1.
What is the InChIKey of 3-[3-fluoro-5-(phenylmethoxymethyl)phenyl]prop-2-yn-1-amine?
The InChIKey is AIJXPYGCHVDAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO/c18-17-10-15(7-4-8-19)9-16(11-17)13-20-12-14-5-2-1-3-6-14/h1-3,5-6,9-11H,8,12-13,19H2.
What are the key properties of 3-[3-fluoro-5-(phenylmethoxymethyl)phenyl]prop-2-yn-1-amine?
3-[3-fluoro-5-(phenylmethoxymethyl)phenyl]prop-2-yn-1-amine has a molecular weight of 269.32 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-(phenylmethoxymethyl)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 79706894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).