6-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-2,3-difluorophenol

C11H8BrF2NOS — CID 171257937

IUPAC6-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-2,3-difluorophenol
SMILESN[C@H](c1cccs1)c1cc(Br)c(F)c(F)c1O
InChIInChI=1S/C11H8BrF2NOS/c12-6-4-5(11(16)9(14)8(6)13)10(15)7-2-1-3-17-7/h1-4,10,16H,15H2/t10-/m0/s1
InChIKeyVKXGMQBKAAZGJX-JTQLQIEISA-N
MW320.16 g/mol
LogP3.54
Rot. Bonds2

About 6-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-2,3-difluorophenol

6-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-2,3-difluorophenol (PubChem CID 171257937) has the molecular formula C11H8BrF2NOS and a molecular weight of 320.16 g/mol. Its IUPAC name is 6-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-2,3-difluorophenol.

Molecular Properties

Compound Name6-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-2,3-difluorophenol
PubChem CID171257937
Molecular FormulaC11H8BrF2NOS
Molecular Weight320.16 g/mol
Exact Mass318.95
IUPAC Name6-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-2,3-difluorophenol
SMILESN[C@H](c1cccs1)c1cc(Br)c(F)c(F)c1O
InChIInChI=1S/C11H8BrF2NOS/c12-6-4-5(11(16)9(14)8(6)13)10(15)7-2-1-3-17-7/h1-4,10,16H,15H2/t10-/m0/s1
InChIKeyVKXGMQBKAAZGJX-JTQLQIEISA-N
XLogP3.54
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 6-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-2,3-difluorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(R)-amino(thiophen-2-yl)methyl]-4,6-dibromophenol
CID 131274072
2-[(R)-amino(thiophen-2-yl)methyl]-6-bromo-3,4-difluorophenol
CID 171254508
2-[(R)-amino(thiophen-2-yl)methyl]-4-chloro-6-fluorophenol
CID 131418873
2-[(S)-amino(thiophen-2-yl)methyl]-6-fluoro-4-methylphenol;hydrochloride
CID 171257098
2-[(R)-amino(thiophen-2-yl)methyl]-6-fluoro-4-methylphenol;hydrochloride
CID 171253754
2-[(S)-amino(thiophen-2-yl)methyl]-6-bromo-3-fluorophenol
CID 131523204
2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-nitrophenol
CID 171258822
2-[(S)-amino(thiophen-2-yl)methyl]-6-fluoro-4-nitrophenol;hydrochloride
CID 171258039
3-[(S)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzonitrile
CID 171257764
2-[(R)-amino(thiophen-2-yl)methyl]-4-fluoro-6-methoxyphenol
CID 171256027
3-[(R)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzoic acid
CID 171256128
(R)-(4-bromo-2,6-difluorophenyl)-thiophen-2-ylmethanamine
CID 131608140

Frequently Asked Questions

What is the IUPAC name of 6-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-2,3-difluorophenol?
The IUPAC name of 6-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-2,3-difluorophenol (CID 171257937) is 6-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-2,3-difluorophenol.
What is the SMILES notation for 6-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-2,3-difluorophenol?
The canonical SMILES for 6-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-2,3-difluorophenol is N[C@H](c1cccs1)c1cc(Br)c(F)c(F)c1O.
What is the InChIKey of 6-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-2,3-difluorophenol?
The InChIKey is VKXGMQBKAAZGJX-JTQLQIEISA-N. The full InChI is InChI=1S/C11H8BrF2NOS/c12-6-4-5(11(16)9(14)8(6)13)10(15)7-2-1-3-17-7/h1-4,10,16H,15H2/t10-/m0/s1.
What are the key properties of 6-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-2,3-difluorophenol?
6-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-2,3-difluorophenol has a molecular weight of 320.16 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-2,3-difluorophenol is sourced from PubChem (CID 171257937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).