(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylethanamine

C13H12BrF2NS — CID 114165699

IUPAC(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylethanamine
SMILESC[C@@H](NCc1c(F)ccc(Br)c1F)c1cccs1
InChIInChI=1S/C13H12BrF2NS/c1-8(12-3-2-6-18-12)17-7-9-11(15)5-4-10(14)13(9)16/h2-6,8,17H,7H2,1H3/t8-/m1/s1
InChIKeyCPYOYISPLWGYEP-MRVPVSSYSA-N
MW332.21 g/mol
LogP4.64
Rot. Bonds4

About (1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylethanamine

(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylethanamine (PubChem CID 114165699) has the molecular formula C13H12BrF2NS and a molecular weight of 332.21 g/mol. Its IUPAC name is (1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylethanamine.

Molecular Properties

Compound Name(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylethanamine
PubChem CID114165699
Molecular FormulaC13H12BrF2NS
Molecular Weight332.21 g/mol
Exact Mass330.98
IUPAC Name(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylethanamine
SMILESC[C@@H](NCc1c(F)ccc(Br)c1F)c1cccs1
InChIInChI=1S/C13H12BrF2NS/c1-8(12-3-2-6-18-12)17-7-9-11(15)5-4-10(14)13(9)16/h2-6,8,17H,7H2,1H3/t8-/m1/s1
InChIKeyCPYOYISPLWGYEP-MRVPVSSYSA-N
XLogP4.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 106263333
N-[(2,6-difluorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 43182728
(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-phenylethanamine
CID 106263465
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 106263328
(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 106263598
(1S)-N-[(2-bromo-5-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 81399052
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 106263340
(1S)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 106263607
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 106263274
N-[(2-fluorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 43178818
(1S)-N-[(4-bromo-3-methylphenyl)methyl]-1-thiophen-2-ylethanamine
CID 81398523
(1S)-1-thiophen-2-yl-N-(thiophen-2-ylmethyl)ethanamine
CID 28668621

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylethanamine?
The IUPAC name of (1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylethanamine (CID 114165699) is (1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylethanamine.
What is the SMILES notation for (1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylethanamine?
The canonical SMILES for (1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylethanamine is C[C@@H](NCc1c(F)ccc(Br)c1F)c1cccs1.
What is the InChIKey of (1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylethanamine?
The InChIKey is CPYOYISPLWGYEP-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H12BrF2NS/c1-8(12-3-2-6-18-12)17-7-9-11(15)5-4-10(14)13(9)16/h2-6,8,17H,7H2,1H3/t8-/m1/s1.
What are the key properties of (1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylethanamine?
(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylethanamine has a molecular weight of 332.21 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylethanamine is sourced from PubChem (CID 114165699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).