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

C16H12Cl2FNO3 — CID 25010101

IUPAC(2S)-2-(aminomethyl)-8-(2,6-dichloro-3-hydroxyphenyl)-6-fluoro-4H-chromen-3-one
SMILESNC[C@@H]1Oc2c(cc(F)cc2-c2c(Cl)ccc(O)c2Cl)CC1=O
InChIInChI=1S/C16H12Cl2FNO3/c17-10-1-2-11(21)15(18)14(10)9-5-8(19)3-7-4-12(22)13(6-20)23-16(7)9/h1-3,5,13,21H,4,6,20H2/t13-/m0/s1
InChIKeyZCXJZZNLBUCMIK-ZDUSSCGKSA-N
MW356.18 g/mol
LogP3.34
Rot. Bonds2

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

(2S)-2-(aminomethyl)-8-(2,6-dichloro-3-hydroxyphenyl)-6-fluoro-4H-chromen-3-one (PubChem CID 25010101) has the molecular formula C16H12Cl2FNO3 and a molecular weight of 356.18 g/mol. Its IUPAC name is (2S)-2-(aminomethyl)-8-(2,6-dichloro-3-hydroxyphenyl)-6-fluoro-4H-chromen-3-one.

Molecular Properties

Compound Name(2S)-2-(aminomethyl)-8-(2,6-dichloro-3-hydroxyphenyl)-6-fluoro-4H-chromen-3-one
PubChem CID25010101
Molecular FormulaC16H12Cl2FNO3
Molecular Weight356.18 g/mol
Exact Mass355.02
IUPAC Name(2S)-2-(aminomethyl)-8-(2,6-dichloro-3-hydroxyphenyl)-6-fluoro-4H-chromen-3-one
SMILESNC[C@@H]1Oc2c(cc(F)cc2-c2c(Cl)ccc(O)c2Cl)CC1=O
InChIInChI=1S/C16H12Cl2FNO3/c17-10-1-2-11(21)15(18)14(10)9-5-8(19)3-7-4-12(22)13(6-20)23-16(7)9/h1-3,5,13,21H,4,6,20H2/t13-/m0/s1
InChIKeyZCXJZZNLBUCMIK-ZDUSSCGKSA-N
XLogP3.34
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 53.34
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-(2,6-dichloro-3-hydroxyphenyl)-6-fluoro-4H-chromen-3-one?
The IUPAC name of (2S)-2-(aminomethyl)-8-(2,6-dichloro-3-hydroxyphenyl)-6-fluoro-4H-chromen-3-one (CID 25010101) is (2S)-2-(aminomethyl)-8-(2,6-dichloro-3-hydroxyphenyl)-6-fluoro-4H-chromen-3-one.
What is the SMILES notation for (2S)-2-(aminomethyl)-8-(2,6-dichloro-3-hydroxyphenyl)-6-fluoro-4H-chromen-3-one?
The canonical SMILES for (2S)-2-(aminomethyl)-8-(2,6-dichloro-3-hydroxyphenyl)-6-fluoro-4H-chromen-3-one is NC[C@@H]1Oc2c(cc(F)cc2-c2c(Cl)ccc(O)c2Cl)CC1=O.
What is the InChIKey of (2S)-2-(aminomethyl)-8-(2,6-dichloro-3-hydroxyphenyl)-6-fluoro-4H-chromen-3-one?
The InChIKey is ZCXJZZNLBUCMIK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H12Cl2FNO3/c17-10-1-2-11(21)15(18)14(10)9-5-8(19)3-7-4-12(22)13(6-20)23-16(7)9/h1-3,5,13,21H,4,6,20H2/t13-/m0/s1.
What are the key properties of (2S)-2-(aminomethyl)-8-(2,6-dichloro-3-hydroxyphenyl)-6-fluoro-4H-chromen-3-one?
(2S)-2-(aminomethyl)-8-(2,6-dichloro-3-hydroxyphenyl)-6-fluoro-4H-chromen-3-one has a molecular weight of 356.18 g/mol, XLogP of 3.34, 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-(2,6-dichloro-3-hydroxyphenyl)-6-fluoro-4H-chromen-3-one is sourced from PubChem (CID 25010101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).