(2S)-2-(aminomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol

C15H13ClFNO3 — CID 25026658

IUPAC(2S)-2-(aminomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol
SMILESNC[C@H]1COc2c(O)c(F)cc(-c3ccccc3Cl)c2O1
InChIInChI=1S/C15H13ClFNO3/c16-11-4-2-1-3-9(11)10-5-12(17)13(19)15-14(10)21-8(6-18)7-20-15/h1-5,8,19H,6-7,18H2/t8-/m0/s1
InChIKeyWHUPMJHTDFJZFA-QMMMGPOBSA-N
MW309.72 g/mol
LogP2.95
Rot. Bonds2

About (2S)-2-(aminomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol

(2S)-2-(aminomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol (PubChem CID 25026658) has the molecular formula C15H13ClFNO3 and a molecular weight of 309.72 g/mol. Its IUPAC name is (2S)-2-(aminomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol.

Molecular Properties

Compound Name(2S)-2-(aminomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol
PubChem CID25026658
Molecular FormulaC15H13ClFNO3
Molecular Weight309.72 g/mol
Exact Mass309.06
IUPAC Name(2S)-2-(aminomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol
SMILESNC[C@H]1COc2c(O)c(F)cc(-c3ccccc3Cl)c2O1
InChIInChI=1S/C15H13ClFNO3/c16-11-4-2-1-3-9(11)10-5-12(17)13(19)15-14(10)21-8(6-18)7-20-15/h1-5,8,19H,6-7,18H2/t8-/m0/s1
InChIKeyWHUPMJHTDFJZFA-QMMMGPOBSA-N
XLogP2.95
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(aminomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol
CID 25026463
(2R)-2-(aminomethyl)-8-(2-chlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-5-ol
CID 25010104
[(3S)-5-(2-chlorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 25026657
(2R)-2-(aminomethyl)-8-(2-chlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-7-ol
CID 25010103
2-[5-(2-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]ethanamine
CID 69258568
[(3S)-5-(2-chloro-6-fluorophenyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 58733950
(5-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 167726638
5-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-4,6-dichlorobenzene-1,2,3-triol
CID 25010100
4-[(2R)-2-(aminomethyl)-6-fluoro-5-hydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dichlorobenzene-1,2-diol
CID 25009928
[(2R)-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11964054
[(3S)-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 58733951
[(3S)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 59004955

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(aminomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol?
The IUPAC name of (2S)-2-(aminomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol (CID 25026658) is (2S)-2-(aminomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol.
What is the SMILES notation for (2S)-2-(aminomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol?
The canonical SMILES for (2S)-2-(aminomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol is NC[C@H]1COc2c(O)c(F)cc(-c3ccccc3Cl)c2O1.
What is the InChIKey of (2S)-2-(aminomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol?
The InChIKey is WHUPMJHTDFJZFA-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H13ClFNO3/c16-11-4-2-1-3-9(11)10-5-12(17)13(19)15-14(10)21-8(6-18)7-20-15/h1-5,8,19H,6-7,18H2/t8-/m0/s1.
What are the key properties of (2S)-2-(aminomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol?
(2S)-2-(aminomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol has a molecular weight of 309.72 g/mol, XLogP of 2.95, 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-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-ol is sourced from PubChem (CID 25026658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).