(2S)-2-(aminomethyl)-8-(2-chloro-3-hydroxyphenyl)-6-fluoro-4H-chromen-3-one

C16H13ClFNO3 — CID 25010281

IUPAC(2S)-2-(aminomethyl)-8-(2-chloro-3-hydroxyphenyl)-6-fluoro-4H-chromen-3-one
SMILESNC[C@@H]1Oc2c(cc(F)cc2-c2cccc(O)c2Cl)CC1=O
InChIInChI=1S/C16H13ClFNO3/c17-15-10(2-1-3-12(15)20)11-6-9(18)4-8-5-13(21)14(7-19)22-16(8)11/h1-4,6,14,20H,5,7,19H2/t14-/m0/s1
InChIKeyPVSTYFWDJXDLBC-AWEZNQCLSA-N
MW321.74 g/mol
LogP2.68
Rot. Bonds2

About (2S)-2-(aminomethyl)-8-(2-chloro-3-hydroxyphenyl)-6-fluoro-4H-chromen-3-one

(2S)-2-(aminomethyl)-8-(2-chloro-3-hydroxyphenyl)-6-fluoro-4H-chromen-3-one (PubChem CID 25010281) has the molecular formula C16H13ClFNO3 and a molecular weight of 321.74 g/mol. Its IUPAC name is (2S)-2-(aminomethyl)-8-(2-chloro-3-hydroxyphenyl)-6-fluoro-4H-chromen-3-one.

Molecular Properties

Compound Name(2S)-2-(aminomethyl)-8-(2-chloro-3-hydroxyphenyl)-6-fluoro-4H-chromen-3-one
PubChem CID25010281
Molecular FormulaC16H13ClFNO3
Molecular Weight321.74 g/mol
Exact Mass321.06
IUPAC Name(2S)-2-(aminomethyl)-8-(2-chloro-3-hydroxyphenyl)-6-fluoro-4H-chromen-3-one
SMILESNC[C@@H]1Oc2c(cc(F)cc2-c2cccc(O)c2Cl)CC1=O
InChIInChI=1S/C16H13ClFNO3/c17-15-10(2-1-3-12(15)20)11-6-9(18)4-8-5-13(21)14(7-19)22-16(8)11/h1-4,6,14,20H,5,7,19H2/t14-/m0/s1
InChIKeyPVSTYFWDJXDLBC-AWEZNQCLSA-N
XLogP2.68
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(aminomethyl)-8-(2-chloro-3-hydroxyphenyl)-6-fluoro-4H-chromen-3-one?
The IUPAC name of (2S)-2-(aminomethyl)-8-(2-chloro-3-hydroxyphenyl)-6-fluoro-4H-chromen-3-one (CID 25010281) is (2S)-2-(aminomethyl)-8-(2-chloro-3-hydroxyphenyl)-6-fluoro-4H-chromen-3-one.
What is the SMILES notation for (2S)-2-(aminomethyl)-8-(2-chloro-3-hydroxyphenyl)-6-fluoro-4H-chromen-3-one?
The canonical SMILES for (2S)-2-(aminomethyl)-8-(2-chloro-3-hydroxyphenyl)-6-fluoro-4H-chromen-3-one is NC[C@@H]1Oc2c(cc(F)cc2-c2cccc(O)c2Cl)CC1=O.
What is the InChIKey of (2S)-2-(aminomethyl)-8-(2-chloro-3-hydroxyphenyl)-6-fluoro-4H-chromen-3-one?
The InChIKey is PVSTYFWDJXDLBC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H13ClFNO3/c17-15-10(2-1-3-12(15)20)11-6-9(18)4-8-5-13(21)14(7-19)22-16(8)11/h1-4,6,14,20H,5,7,19H2/t14-/m0/s1.
What are the key properties of (2S)-2-(aminomethyl)-8-(2-chloro-3-hydroxyphenyl)-6-fluoro-4H-chromen-3-one?
(2S)-2-(aminomethyl)-8-(2-chloro-3-hydroxyphenyl)-6-fluoro-4H-chromen-3-one has a molecular weight of 321.74 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(aminomethyl)-8-(2-chloro-3-hydroxyphenyl)-6-fluoro-4H-chromen-3-one is sourced from PubChem (CID 25010281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).