(1S)-1-(4-bromo-2-methoxyphenyl)-3-fluoropropan-1-amine

C10H13BrFNO — CID 171224371

IUPAC(1S)-1-(4-bromo-2-methoxyphenyl)-3-fluoropropan-1-amine
SMILESCOc1cc(Br)ccc1[C@@H](N)CCF
InChIInChI=1S/C10H13BrFNO/c1-14-10-6-7(11)2-3-8(10)9(13)4-5-12/h2-3,6,9H,4-5,13H2,1H3/t9-/m0/s1
InChIKeyPQGNJOQOBIABOO-VIFPVBQESA-N
MW262.12 g/mol
LogP2.82
Rot. Bonds4

About (1S)-1-(4-bromo-2-methoxyphenyl)-3-fluoropropan-1-amine

(1S)-1-(4-bromo-2-methoxyphenyl)-3-fluoropropan-1-amine (PubChem CID 171224371) has the molecular formula C10H13BrFNO and a molecular weight of 262.12 g/mol. Its IUPAC name is (1S)-1-(4-bromo-2-methoxyphenyl)-3-fluoropropan-1-amine.

Molecular Properties

Compound Name(1S)-1-(4-bromo-2-methoxyphenyl)-3-fluoropropan-1-amine
PubChem CID171224371
Molecular FormulaC10H13BrFNO
Molecular Weight262.12 g/mol
Exact Mass261.02
IUPAC Name(1S)-1-(4-bromo-2-methoxyphenyl)-3-fluoropropan-1-amine
SMILESCOc1cc(Br)ccc1[C@@H](N)CCF
InChIInChI=1S/C10H13BrFNO/c1-14-10-6-7(11)2-3-8(10)9(13)4-5-12/h2-3,6,9H,4-5,13H2,1H3/t9-/m0/s1
InChIKeyPQGNJOQOBIABOO-VIFPVBQESA-N
XLogP2.82
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.12
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(4-bromo-2-methoxyphenyl)-3-fluoropropan-1-amine
CID 171204798
(1S)-1-(4-bromo-2-methoxyphenyl)-2-fluoroethanamine
CID 131036792
(4R)-4-amino-4-(4-bromo-2-methoxyphenyl)butan-1-ol;hydrochloride
CID 171204824
(2R)-2-amino-2-(4-bromo-2-methoxyphenyl)ethanol
CID 66515457
(2S)-2-amino-2-(4-bromo-2-methoxyphenyl)ethanol
CID 66515456
(1R)-1-(2,4-dimethoxyphenyl)-3-fluoropropan-1-amine
CID 171201093
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
1-(4-bromo-2-methoxyphenyl)-3-phenylpropan-1-amine
CID 115794460
(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
(3S)-3-amino-3-(4-bromo-2-methoxyphenyl)propanenitrile
CID 130749960

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromo-2-methoxyphenyl)-3-fluoropropan-1-amine?
The IUPAC name of (1S)-1-(4-bromo-2-methoxyphenyl)-3-fluoropropan-1-amine (CID 171224371) is (1S)-1-(4-bromo-2-methoxyphenyl)-3-fluoropropan-1-amine.
What is the SMILES notation for (1S)-1-(4-bromo-2-methoxyphenyl)-3-fluoropropan-1-amine?
The canonical SMILES for (1S)-1-(4-bromo-2-methoxyphenyl)-3-fluoropropan-1-amine is COc1cc(Br)ccc1[C@@H](N)CCF.
What is the InChIKey of (1S)-1-(4-bromo-2-methoxyphenyl)-3-fluoropropan-1-amine?
The InChIKey is PQGNJOQOBIABOO-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13BrFNO/c1-14-10-6-7(11)2-3-8(10)9(13)4-5-12/h2-3,6,9H,4-5,13H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-1-(4-bromo-2-methoxyphenyl)-3-fluoropropan-1-amine?
(1S)-1-(4-bromo-2-methoxyphenyl)-3-fluoropropan-1-amine has a molecular weight of 262.12 g/mol, XLogP of 2.82, 4 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)-3-fluoropropan-1-amine is sourced from PubChem (CID 171224371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).