ethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2-fluoropropanoate

C11H12BrF2NO2 — CID 171246056

IUPACethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1ccc(Br)cc1F
InChIInChI=1S/C11H12BrF2NO2/c1-2-17-11(16)9(14)10(15)7-4-3-6(12)5-8(7)13/h3-5,9-10H,2,15H2,1H3/t9?,10-/m0/s1
InChIKeyDLVVPVWFQPWAQV-AXDSSHIGSA-N
MW308.12 g/mol
LogP2.49
Rot. Bonds4

About ethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2-fluoropropanoate

ethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2-fluoropropanoate (PubChem CID 171246056) has the molecular formula C11H12BrF2NO2 and a molecular weight of 308.12 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2-fluoropropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2-fluoropropanoate
PubChem CID171246056
Molecular FormulaC11H12BrF2NO2
Molecular Weight308.12 g/mol
Exact Mass307.00
IUPAC Nameethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@@H](N)c1ccc(Br)cc1F
InChIInChI=1S/C11H12BrF2NO2/c1-2-17-11(16)9(14)10(15)7-4-3-6(12)5-8(7)13/h3-5,9-10H,2,15H2,1H3/t9?,10-/m0/s1
InChIKeyDLVVPVWFQPWAQV-AXDSSHIGSA-N
XLogP2.49
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-(5-bromo-2-chlorophenyl)-2-fluoropropanoate
CID 171247721
ethyl (3R)-3-amino-3-(5-bromo-2-methoxyphenyl)-2-fluoropropanoate
CID 171240179
ethyl (2R,3R)-3-(4-bromo-2-fluorophenyl)-2-methylbutanoate
CID 70316429
ethyl 4-(4-bromo-2-fluorophenyl)-4-fluorobutanoate
CID 142867184
ethyl (3R)-3-amino-3-(2-bromo-4-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171240944
ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate
CID 171247647
ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171247648
1-(4-bromo-2-fluorophenyl)-2-methylpentan-1-amine
CID 107893441
ethyl (3R)-3-amino-3-(4-bromo-3-fluorophenyl)-2-fluoropropanoate
CID 171240248
methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate
CID 61150230
ethyl (3R)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171239258
ethyl (3S)-3-amino-3-(3-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245971

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2-fluoropropanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2-fluoropropanoate (CID 171246056) is ethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2-fluoropropanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2-fluoropropanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2-fluoropropanoate is CCOC(=O)C(F)[C@@H](N)c1ccc(Br)cc1F.
What is the InChIKey of ethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2-fluoropropanoate?
The InChIKey is DLVVPVWFQPWAQV-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H12BrF2NO2/c1-2-17-11(16)9(14)10(15)7-4-3-6(12)5-8(7)13/h3-5,9-10H,2,15H2,1H3/t9?,10-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2-fluoropropanoate?
ethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2-fluoropropanoate has a molecular weight of 308.12 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2-fluoropropanoate is sourced from PubChem (CID 171246056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).