(2R,4S)-N-(5-fluoro-2-prop-2-ynoxyphenyl)-2-methyloxan-4-amine

C15H18FNO2 — CID 125137131

IUPAC(2R,4S)-N-(5-fluoro-2-prop-2-ynoxyphenyl)-2-methyloxan-4-amine
SMILESC#CCOc1ccc(F)cc1N[C@H]1CCO[C@H](C)C1
InChIInChI=1S/C15H18FNO2/c1-3-7-19-15-5-4-12(16)10-14(15)17-13-6-8-18-11(2)9-13/h1,4-5,10-11,13,17H,6-9H2,2H3/t11-,13+/m1/s1
InChIKeyHXQBARQNTTZYQR-YPMHNXCESA-N
MW263.31 g/mol
LogP2.82
Rot. Bonds4

About (2R,4S)-N-(5-fluoro-2-prop-2-ynoxyphenyl)-2-methyloxan-4-amine

(2R,4S)-N-(5-fluoro-2-prop-2-ynoxyphenyl)-2-methyloxan-4-amine (PubChem CID 125137131) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is (2R,4S)-N-(5-fluoro-2-prop-2-ynoxyphenyl)-2-methyloxan-4-amine.

Molecular Properties

Compound Name(2R,4S)-N-(5-fluoro-2-prop-2-ynoxyphenyl)-2-methyloxan-4-amine
PubChem CID125137131
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Name(2R,4S)-N-(5-fluoro-2-prop-2-ynoxyphenyl)-2-methyloxan-4-amine
SMILESC#CCOc1ccc(F)cc1N[C@H]1CCO[C@H](C)C1
InChIInChI=1S/C15H18FNO2/c1-3-7-19-15-5-4-12(16)10-14(15)17-13-6-8-18-11(2)9-13/h1,4-5,10-11,13,17H,6-9H2,2H3/t11-,13+/m1/s1
InChIKeyHXQBARQNTTZYQR-YPMHNXCESA-N
XLogP2.82
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-(5-fluoro-2-prop-2-ynoxyphenyl)-2-methyloxan-4-amine?
The IUPAC name of (2R,4S)-N-(5-fluoro-2-prop-2-ynoxyphenyl)-2-methyloxan-4-amine (CID 125137131) is (2R,4S)-N-(5-fluoro-2-prop-2-ynoxyphenyl)-2-methyloxan-4-amine.
What is the SMILES notation for (2R,4S)-N-(5-fluoro-2-prop-2-ynoxyphenyl)-2-methyloxan-4-amine?
The canonical SMILES for (2R,4S)-N-(5-fluoro-2-prop-2-ynoxyphenyl)-2-methyloxan-4-amine is C#CCOc1ccc(F)cc1N[C@H]1CCO[C@H](C)C1.
What is the InChIKey of (2R,4S)-N-(5-fluoro-2-prop-2-ynoxyphenyl)-2-methyloxan-4-amine?
The InChIKey is HXQBARQNTTZYQR-YPMHNXCESA-N. The full InChI is InChI=1S/C15H18FNO2/c1-3-7-19-15-5-4-12(16)10-14(15)17-13-6-8-18-11(2)9-13/h1,4-5,10-11,13,17H,6-9H2,2H3/t11-,13+/m1/s1.
What are the key properties of (2R,4S)-N-(5-fluoro-2-prop-2-ynoxyphenyl)-2-methyloxan-4-amine?
(2R,4S)-N-(5-fluoro-2-prop-2-ynoxyphenyl)-2-methyloxan-4-amine has a molecular weight of 263.31 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-(5-fluoro-2-prop-2-ynoxyphenyl)-2-methyloxan-4-amine is sourced from PubChem (CID 125137131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).