(2S,3S)-2-(aminomethyl)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-3-ol

C15H12BrClFNO2 — CID 156856084

IUPAC(2S,3S)-2-(aminomethyl)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-3-ol
SMILESNC[C@]1(c2ccccc2)Oc2cc(F)c(Cl)c(Br)c2[C@@H]1O
InChIInChI=1S/C15H12BrClFNO2/c16-12-11-10(6-9(18)13(12)17)21-15(7-19,14(11)20)8-4-2-1-3-5-8/h1-6,14,20H,7,19H2/t14-,15+/m0/s1
InChIKeyJSKINURENDJOHH-LSDHHAIUSA-N
MW372.62 g/mol
LogP3.52
Rot. Bonds2

About (2S,3S)-2-(aminomethyl)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-3-ol

(2S,3S)-2-(aminomethyl)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-3-ol (PubChem CID 156856084) has the molecular formula C15H12BrClFNO2 and a molecular weight of 372.62 g/mol. Its IUPAC name is (2S,3S)-2-(aminomethyl)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-3-ol.

Molecular Properties

Compound Name(2S,3S)-2-(aminomethyl)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-3-ol
PubChem CID156856084
Molecular FormulaC15H12BrClFNO2
Molecular Weight372.62 g/mol
Exact Mass370.97
IUPAC Name(2S,3S)-2-(aminomethyl)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-3-ol
SMILESNC[C@]1(c2ccccc2)Oc2cc(F)c(Cl)c(Br)c2[C@@H]1O
InChIInChI=1S/C15H12BrClFNO2/c16-12-11-10(6-9(18)13(12)17)21-15(7-19,14(11)20)8-4-2-1-3-5-8/h1-6,14,20H,7,19H2/t14-,15+/m0/s1
InChIKeyJSKINURENDJOHH-LSDHHAIUSA-N
XLogP3.52
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.62
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R)-4-bromo-5-chloro-6-fluoro-3-(methoxymethyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid
CID 166749148
tert-butyl N-[[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
CID 156856069
7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one
CID 156855785
(2R,3S)-4-bromo-5-chloro-6-fluoro-3-(methoxymethoxy)-2-phenyl-3H-1-benzofuran-2-carboxylic acid
CID 156856415
tert-butyl N-[[(2S,3R)-4-bromo-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
CID 156855729
[5-chloro-6-fluoro-3-hydroxy-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
CID 156855870
[(2R,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methylcarbamic acid
CID 166749047
(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-carboxylic acid
CID 156855573
(4-bromo-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-2-yl)methanamine
CID 156855920
(2R)-4-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-2-(2-methoxyethoxy)-2,3-dihydropyridine-5-carboxamide
CID 166768049
tert-butyl N-[4-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-4-hydroxybutyl]carbamate
CID 156856056
2-[2-(aminomethyl)-5-chloro-3-hydroxy-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
CID 156855597

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(aminomethyl)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-3-ol?
The IUPAC name of (2S,3S)-2-(aminomethyl)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-3-ol (CID 156856084) is (2S,3S)-2-(aminomethyl)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-3-ol.
What is the SMILES notation for (2S,3S)-2-(aminomethyl)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-3-ol?
The canonical SMILES for (2S,3S)-2-(aminomethyl)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-3-ol is NC[C@]1(c2ccccc2)Oc2cc(F)c(Cl)c(Br)c2[C@@H]1O.
What is the InChIKey of (2S,3S)-2-(aminomethyl)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-3-ol?
The InChIKey is JSKINURENDJOHH-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H12BrClFNO2/c16-12-11-10(6-9(18)13(12)17)21-15(7-19,14(11)20)8-4-2-1-3-5-8/h1-6,14,20H,7,19H2/t14-,15+/m0/s1.
What are the key properties of (2S,3S)-2-(aminomethyl)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-3-ol?
(2S,3S)-2-(aminomethyl)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-3-ol has a molecular weight of 372.62 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(aminomethyl)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-3-ol is sourced from PubChem (CID 156856084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).