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

C17H16FNO — CID 79706453

IUPAC3-[3-fluoro-5-[(3-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine
SMILESCc1cccc(OCc2cc(F)cc(C#CCN)c2)c1
InChIInChI=1S/C17H16FNO/c1-13-4-2-6-17(8-13)20-12-15-9-14(5-3-7-19)10-16(18)11-15/h2,4,6,8-11H,7,12,19H2,1H3
InChIKeySKCNGJRNESDTNL-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.02
Rot. Bonds3

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

3-[3-fluoro-5-[(3-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine (PubChem CID 79706453) has the molecular formula C17H16FNO and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-[3-fluoro-5-[(3-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-fluoro-5-[(3-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine
PubChem CID79706453
Molecular FormulaC17H16FNO
Molecular Weight269.32 g/mol
Exact Mass269.12
IUPAC Name3-[3-fluoro-5-[(3-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine
SMILESCc1cccc(OCc2cc(F)cc(C#CCN)c2)c1
InChIInChI=1S/C17H16FNO/c1-13-4-2-6-17(8-13)20-12-15-9-14(5-3-7-19)10-16(18)11-15/h2,4,6,8-11H,7,12,19H2,1H3
InChIKeySKCNGJRNESDTNL-UHFFFAOYSA-N
XLogP3.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.02
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-fluoro-5-[(3-methoxyphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 79697880
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-(phenoxymethyl)phenyl]prop-2-yn-1-amine
CID 54969909
4-[3-fluoro-5-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 81314616
3-[3-[(2-fluoro-5-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 64855433
1,3-dimethyl-5-[(3-methylphenoxy)methyl]benzene
CID 60644540
3-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
CID 65202205

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-[(3-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-fluoro-5-[(3-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine (CID 79706453) is 3-[3-fluoro-5-[(3-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-fluoro-5-[(3-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-fluoro-5-[(3-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine is Cc1cccc(OCc2cc(F)cc(C#CCN)c2)c1.
What is the InChIKey of 3-[3-fluoro-5-[(3-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine?
The InChIKey is SKCNGJRNESDTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO/c1-13-4-2-6-17(8-13)20-12-15-9-14(5-3-7-19)10-16(18)11-15/h2,4,6,8-11H,7,12,19H2,1H3.
What are the key properties of 3-[3-fluoro-5-[(3-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine?
3-[3-fluoro-5-[(3-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine has a molecular weight of 269.32 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-[(3-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 79706453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).