2-[(S)-amino(thiophen-2-yl)methyl]-6-bromo-3-fluorophenol

C11H9BrFNOS — CID 131523204

IUPAC2-[(S)-amino(thiophen-2-yl)methyl]-6-bromo-3-fluorophenol
SMILESN[C@H](c1cccs1)c1c(F)ccc(Br)c1O
InChIInChI=1S/C11H9BrFNOS/c12-6-3-4-7(13)9(11(6)15)10(14)8-2-1-5-16-8/h1-5,10,15H,14H2/t10-/m1/s1
InChIKeyKVMUVYDKSMFYRC-SNVBAGLBSA-N
MW302.17 g/mol
LogP3.40
Rot. Bonds2

About 2-[(S)-amino(thiophen-2-yl)methyl]-6-bromo-3-fluorophenol

2-[(S)-amino(thiophen-2-yl)methyl]-6-bromo-3-fluorophenol (PubChem CID 131523204) has the molecular formula C11H9BrFNOS and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-[(S)-amino(thiophen-2-yl)methyl]-6-bromo-3-fluorophenol.

Molecular Properties

Compound Name2-[(S)-amino(thiophen-2-yl)methyl]-6-bromo-3-fluorophenol
PubChem CID131523204
Molecular FormulaC11H9BrFNOS
Molecular Weight302.17 g/mol
Exact Mass300.96
IUPAC Name2-[(S)-amino(thiophen-2-yl)methyl]-6-bromo-3-fluorophenol
SMILESN[C@H](c1cccs1)c1c(F)ccc(Br)c1O
InChIInChI=1S/C11H9BrFNOS/c12-6-3-4-7(13)9(11(6)15)10(14)8-2-1-5-16-8/h1-5,10,15H,14H2/t10-/m1/s1
InChIKeyKVMUVYDKSMFYRC-SNVBAGLBSA-N
XLogP3.40
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(R)-amino(thiophen-2-yl)methyl]-6-bromo-3,4-difluorophenol
CID 171254508
(R)-(2-bromo-6-fluorophenyl)-thiophen-2-ylmethanamine;hydrochloride
CID 171223227
2-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride
CID 171259527
2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methylphenol;hydrochloride
CID 171256307
(R)-(4-bromo-2,6-difluorophenyl)-thiophen-2-ylmethanamine
CID 131608140
3-[(R)-amino(thiophen-2-yl)methyl]-4-bromo-2-hydroxybenzoic acid
CID 171254642
2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methoxyphenol
CID 171257578
6-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-2,3-difluorophenol
CID 171257937
2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methoxyphenol;hydrochloride
CID 171257579
2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-fluorophenol
CID 130934021
(2-chloro-6-fluorophenyl)-thiophen-2-ylmethanamine
CID 43186711
(R)-(2-chloro-6-fluoro-3-methylphenyl)-thiophen-2-ylmethanamine
CID 171229302

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(thiophen-2-yl)methyl]-6-bromo-3-fluorophenol?
The IUPAC name of 2-[(S)-amino(thiophen-2-yl)methyl]-6-bromo-3-fluorophenol (CID 131523204) is 2-[(S)-amino(thiophen-2-yl)methyl]-6-bromo-3-fluorophenol.
What is the SMILES notation for 2-[(S)-amino(thiophen-2-yl)methyl]-6-bromo-3-fluorophenol?
The canonical SMILES for 2-[(S)-amino(thiophen-2-yl)methyl]-6-bromo-3-fluorophenol is N[C@H](c1cccs1)c1c(F)ccc(Br)c1O.
What is the InChIKey of 2-[(S)-amino(thiophen-2-yl)methyl]-6-bromo-3-fluorophenol?
The InChIKey is KVMUVYDKSMFYRC-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H9BrFNOS/c12-6-3-4-7(13)9(11(6)15)10(14)8-2-1-5-16-8/h1-5,10,15H,14H2/t10-/m1/s1.
What are the key properties of 2-[(S)-amino(thiophen-2-yl)methyl]-6-bromo-3-fluorophenol?
2-[(S)-amino(thiophen-2-yl)methyl]-6-bromo-3-fluorophenol has a molecular weight of 302.17 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(thiophen-2-yl)methyl]-6-bromo-3-fluorophenol is sourced from PubChem (CID 131523204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).