(1S)-1-(4-bromo-2-methoxyphenyl)-2-fluoroethanamine

C9H11BrFNO — CID 131036792

IUPAC(1S)-1-(4-bromo-2-methoxyphenyl)-2-fluoroethanamine
SMILESCOc1cc(Br)ccc1[C@H](N)CF
InChIInChI=1S/C9H11BrFNO/c1-13-9-4-6(10)2-3-7(9)8(12)5-11/h2-4,8H,5,12H2,1H3/t8-/m1/s1
InChIKeyVCUWVMFRWSFDRC-MRVPVSSYSA-N
MW248.09 g/mol
LogP2.43
Rot. Bonds3

About (1S)-1-(4-bromo-2-methoxyphenyl)-2-fluoroethanamine

(1S)-1-(4-bromo-2-methoxyphenyl)-2-fluoroethanamine (PubChem CID 131036792) has the molecular formula C9H11BrFNO and a molecular weight of 248.09 g/mol. Its IUPAC name is (1S)-1-(4-bromo-2-methoxyphenyl)-2-fluoroethanamine.

Molecular Properties

Compound Name(1S)-1-(4-bromo-2-methoxyphenyl)-2-fluoroethanamine
PubChem CID131036792
Molecular FormulaC9H11BrFNO
Molecular Weight248.09 g/mol
Exact Mass247.00
IUPAC Name(1S)-1-(4-bromo-2-methoxyphenyl)-2-fluoroethanamine
SMILESCOc1cc(Br)ccc1[C@H](N)CF
InChIInChI=1S/C9H11BrFNO/c1-13-9-4-6(10)2-3-7(9)8(12)5-11/h2-4,8H,5,12H2,1H3/t8-/m1/s1
InChIKeyVCUWVMFRWSFDRC-MRVPVSSYSA-N
XLogP2.43
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.09
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(4-bromo-2-methoxyphenyl)-3-fluoropropan-1-amine
CID 171224371
(1R)-1-(4-bromo-2-methoxyphenyl)-3-fluoropropan-1-amine
CID 171204798
(2R)-2-amino-2-(4-bromo-2-methoxyphenyl)ethanol
CID 66515457
(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171201580
(2S)-2-amino-2-(4-bromo-2-methoxyphenyl)ethanol
CID 66515456
(1R)-1-(4-bromo-2-methoxyphenyl)-3-methylbutan-1-amine
CID 171204790
1-(4-bromo-2-methoxyphenyl)-2-(5-bromo-2-methoxyphenyl)ethanamine
CID 115817615
(4R)-4-amino-4-(4-bromo-2-methoxyphenyl)butan-1-ol;hydrochloride
CID 171204824
(3S)-3-amino-3-(4-bromo-2-methoxyphenyl)propanenitrile
CID 130749960
2-(5-bromo-2-fluorophenyl)-1-(4-bromo-2-methoxyphenyl)ethanamine
CID 115839848
1-(4-bromo-2-methoxyphenyl)-5,5-dimethylhexan-1-amine
CID 114210883
(1R)-1-(4-bromo-2-methoxyphenyl)pent-4-en-1-amine
CID 171204809

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromo-2-methoxyphenyl)-2-fluoroethanamine?
The IUPAC name of (1S)-1-(4-bromo-2-methoxyphenyl)-2-fluoroethanamine (CID 131036792) is (1S)-1-(4-bromo-2-methoxyphenyl)-2-fluoroethanamine.
What is the SMILES notation for (1S)-1-(4-bromo-2-methoxyphenyl)-2-fluoroethanamine?
The canonical SMILES for (1S)-1-(4-bromo-2-methoxyphenyl)-2-fluoroethanamine is COc1cc(Br)ccc1[C@H](N)CF.
What is the InChIKey of (1S)-1-(4-bromo-2-methoxyphenyl)-2-fluoroethanamine?
The InChIKey is VCUWVMFRWSFDRC-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H11BrFNO/c1-13-9-4-6(10)2-3-7(9)8(12)5-11/h2-4,8H,5,12H2,1H3/t8-/m1/s1.
What are the key properties of (1S)-1-(4-bromo-2-methoxyphenyl)-2-fluoroethanamine?
(1S)-1-(4-bromo-2-methoxyphenyl)-2-fluoroethanamine has a molecular weight of 248.09 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromo-2-methoxyphenyl)-2-fluoroethanamine is sourced from PubChem (CID 131036792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).