(S)-(5-bromo-2-fluoro-3-methylphenyl)-thiophen-3-ylmethanamine

C12H11BrFNS — CID 171204987

IUPAC(S)-(5-bromo-2-fluoro-3-methylphenyl)-thiophen-3-ylmethanamine
SMILESCc1cc(Br)cc([C@H](N)c2ccsc2)c1F
InChIInChI=1S/C12H11BrFNS/c1-7-4-9(13)5-10(11(7)14)12(15)8-2-3-16-6-8/h2-6,12H,15H2,1H3/t12-/m1/s1
InChIKeyBNHKZIYTIZWKKI-GFCCVEGCSA-N
MW300.20 g/mol
LogP4.01
Rot. Bonds2

About (S)-(5-bromo-2-fluoro-3-methylphenyl)-thiophen-3-ylmethanamine

(S)-(5-bromo-2-fluoro-3-methylphenyl)-thiophen-3-ylmethanamine (PubChem CID 171204987) has the molecular formula C12H11BrFNS and a molecular weight of 300.20 g/mol. Its IUPAC name is (S)-(5-bromo-2-fluoro-3-methylphenyl)-thiophen-3-ylmethanamine.

Molecular Properties

Compound Name(S)-(5-bromo-2-fluoro-3-methylphenyl)-thiophen-3-ylmethanamine
PubChem CID171204987
Molecular FormulaC12H11BrFNS
Molecular Weight300.20 g/mol
Exact Mass298.98
IUPAC Name(S)-(5-bromo-2-fluoro-3-methylphenyl)-thiophen-3-ylmethanamine
SMILESCc1cc(Br)cc([C@H](N)c2ccsc2)c1F
InChIInChI=1S/C12H11BrFNS/c1-7-4-9(13)5-10(11(7)14)12(15)8-2-3-16-6-8/h2-6,12H,15H2,1H3/t12-/m1/s1
InChIKeyBNHKZIYTIZWKKI-GFCCVEGCSA-N
XLogP4.01
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-(5-bromo-2-fluoro-3-methylphenyl)-thiophen-3-ylmethanamine;hydrochloride
CID 171204988
(R)-(5-bromo-2-fluorophenyl)-thiophen-3-ylmethanamine;hydrochloride
CID 171220162
2-[(R)-amino(thiophen-3-yl)methyl]-4,6-dibromoaniline
CID 171219021
(S)-(5-bromo-2-fluoro-3-methylphenyl)-thiophen-2-ylmethanamine;hydrochloride
CID 171204986
(S)-(2-bromo-4-methylphenyl)-thiophen-3-ylmethanamine
CID 171221689
2-[(R)-amino(thiophen-3-yl)methyl]-4-fluoro-6-methylphenol
CID 171224998
(S)-(3-bromo-2-fluorophenyl)-thiophen-3-ylmethanamine;hydrochloride
CID 171203703
(S)-thiophen-3-yl-(2,4,5-trifluorophenyl)methanamine
CID 171209924
(R)-(2,4-dimethylphenyl)-thiophen-3-ylmethanamine;hydrochloride
CID 171232778
(4-bromo-3-chloro-2-fluorophenyl)-thiophen-3-ylmethanamine
CID 106762249
(5-bromo-2-ethoxyphenyl)-thiophen-3-ylmethanamine
CID 43464834
(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)ethane-1,2-diamine
CID 130731681

Frequently Asked Questions

What is the IUPAC name of (S)-(5-bromo-2-fluoro-3-methylphenyl)-thiophen-3-ylmethanamine?
The IUPAC name of (S)-(5-bromo-2-fluoro-3-methylphenyl)-thiophen-3-ylmethanamine (CID 171204987) is (S)-(5-bromo-2-fluoro-3-methylphenyl)-thiophen-3-ylmethanamine.
What is the SMILES notation for (S)-(5-bromo-2-fluoro-3-methylphenyl)-thiophen-3-ylmethanamine?
The canonical SMILES for (S)-(5-bromo-2-fluoro-3-methylphenyl)-thiophen-3-ylmethanamine is Cc1cc(Br)cc([C@H](N)c2ccsc2)c1F.
What is the InChIKey of (S)-(5-bromo-2-fluoro-3-methylphenyl)-thiophen-3-ylmethanamine?
The InChIKey is BNHKZIYTIZWKKI-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H11BrFNS/c1-7-4-9(13)5-10(11(7)14)12(15)8-2-3-16-6-8/h2-6,12H,15H2,1H3/t12-/m1/s1.
What are the key properties of (S)-(5-bromo-2-fluoro-3-methylphenyl)-thiophen-3-ylmethanamine?
(S)-(5-bromo-2-fluoro-3-methylphenyl)-thiophen-3-ylmethanamine has a molecular weight of 300.20 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(5-bromo-2-fluoro-3-methylphenyl)-thiophen-3-ylmethanamine is sourced from PubChem (CID 171204987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).