(3R)-3-[(5-bromo-2-fluorophenyl)methylamino]-3-thiophen-3-ylpropanoic acid

C14H13BrFNO2S — CID 99779420

IUPAC(3R)-3-[(5-bromo-2-fluorophenyl)methylamino]-3-thiophen-3-ylpropanoic acid
SMILESO=C(O)C[C@@H](NCc1cc(Br)ccc1F)c1ccsc1
InChIInChI=1S/C14H13BrFNO2S/c15-11-1-2-12(16)10(5-11)7-17-13(6-14(18)19)9-3-4-20-8-9/h1-5,8,13,17H,6-7H2,(H,18,19)/t13-/m1/s1
InChIKeyWQHWVVQOFNFLEG-CYBMUJFWSA-N
MW358.23 g/mol
LogP3.96
Rot. Bonds6

About (3R)-3-[(5-bromo-2-fluorophenyl)methylamino]-3-thiophen-3-ylpropanoic acid

(3R)-3-[(5-bromo-2-fluorophenyl)methylamino]-3-thiophen-3-ylpropanoic acid (PubChem CID 99779420) has the molecular formula C14H13BrFNO2S and a molecular weight of 358.23 g/mol. Its IUPAC name is (3R)-3-[(5-bromo-2-fluorophenyl)methylamino]-3-thiophen-3-ylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[(5-bromo-2-fluorophenyl)methylamino]-3-thiophen-3-ylpropanoic acid
PubChem CID99779420
Molecular FormulaC14H13BrFNO2S
Molecular Weight358.23 g/mol
Exact Mass356.98
IUPAC Name(3R)-3-[(5-bromo-2-fluorophenyl)methylamino]-3-thiophen-3-ylpropanoic acid
SMILESO=C(O)C[C@@H](NCc1cc(Br)ccc1F)c1ccsc1
InChIInChI=1S/C14H13BrFNO2S/c15-11-1-2-12(16)10(5-11)7-17-13(6-14(18)19)9-3-4-20-8-9/h1-5,8,13,17H,6-7H2,(H,18,19)/t13-/m1/s1
InChIKeyWQHWVVQOFNFLEG-CYBMUJFWSA-N
XLogP3.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-2-fluorophenyl)-N-ethyl-1-thiophen-3-ylethanamine
CID 55095689
N-[2-(5-bromo-2-fluorophenyl)-1-thiophen-3-ylethyl]propan-1-amine
CID 63412592
(3S)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid
CID 99779423
(3R)-3-[(5-bromoquinolin-8-yl)methylamino]-3-thiophen-3-ylpropanoic acid
CID 99779424
3-amino-4-[(5-bromo-2-fluorophenyl)methylamino]butanoic acid
CID 115241706
3-[[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methylamino]-3-thiophen-3-ylpropanoic acid
CID 167768142
2-[2-(5-bromo-2-fluorophenyl)ethylamino]butanedioic acid
CID 115144453
3-[(2-methyl-5,6,7,8-tetrahydroquinolin-4-yl)methylamino]-3-thiophen-3-ylpropanoic acid
CID 167968116
2-(4-bromo-2-fluorophenyl)-N-ethyl-1-thiophen-3-ylethanamine
CID 55095736
N-[(5-bromo-2-fluorophenyl)methyl]-3-methyl-1-phenylbutan-1-amine
CID 43221916
3-[(5-bromo-2-fluorophenyl)methylsulfanyl]butanoic acid
CID 66136471
methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-methylbutanoate
CID 79391422

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(5-bromo-2-fluorophenyl)methylamino]-3-thiophen-3-ylpropanoic acid?
The IUPAC name of (3R)-3-[(5-bromo-2-fluorophenyl)methylamino]-3-thiophen-3-ylpropanoic acid (CID 99779420) is (3R)-3-[(5-bromo-2-fluorophenyl)methylamino]-3-thiophen-3-ylpropanoic acid.
What is the SMILES notation for (3R)-3-[(5-bromo-2-fluorophenyl)methylamino]-3-thiophen-3-ylpropanoic acid?
The canonical SMILES for (3R)-3-[(5-bromo-2-fluorophenyl)methylamino]-3-thiophen-3-ylpropanoic acid is O=C(O)C[C@@H](NCc1cc(Br)ccc1F)c1ccsc1.
What is the InChIKey of (3R)-3-[(5-bromo-2-fluorophenyl)methylamino]-3-thiophen-3-ylpropanoic acid?
The InChIKey is WQHWVVQOFNFLEG-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H13BrFNO2S/c15-11-1-2-12(16)10(5-11)7-17-13(6-14(18)19)9-3-4-20-8-9/h1-5,8,13,17H,6-7H2,(H,18,19)/t13-/m1/s1.
What are the key properties of (3R)-3-[(5-bromo-2-fluorophenyl)methylamino]-3-thiophen-3-ylpropanoic acid?
(3R)-3-[(5-bromo-2-fluorophenyl)methylamino]-3-thiophen-3-ylpropanoic acid has a molecular weight of 358.23 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(5-bromo-2-fluorophenyl)methylamino]-3-thiophen-3-ylpropanoic acid is sourced from PubChem (CID 99779420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).