(3S)-3-amino-3-[3-bromo-5-(difluoromethyl)phenyl]propanoic acid

C10H10BrF2NO2 — CID 130177193

IUPAC(3S)-3-amino-3-[3-bromo-5-(difluoromethyl)phenyl]propanoic acid
SMILESN[C@@H](CC(=O)O)c1cc(Br)cc(C(F)F)c1
InChIInChI=1S/C10H10BrF2NO2/c11-7-2-5(8(14)4-9(15)16)1-6(3-7)10(12)13/h1-3,8,10H,4,14H2,(H,15,16)/t8-/m0/s1
InChIKeyCSJLCPLHFXRMLU-QMMMGPOBSA-N
MW294.10 g/mol
LogP2.86
Rot. Bonds4

About (3S)-3-amino-3-[3-bromo-5-(difluoromethyl)phenyl]propanoic acid

(3S)-3-amino-3-[3-bromo-5-(difluoromethyl)phenyl]propanoic acid (PubChem CID 130177193) has the molecular formula C10H10BrF2NO2 and a molecular weight of 294.10 g/mol. Its IUPAC name is (3S)-3-amino-3-[3-bromo-5-(difluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-[3-bromo-5-(difluoromethyl)phenyl]propanoic acid
PubChem CID130177193
Molecular FormulaC10H10BrF2NO2
Molecular Weight294.10 g/mol
Exact Mass292.99
IUPAC Name(3S)-3-amino-3-[3-bromo-5-(difluoromethyl)phenyl]propanoic acid
SMILESN[C@@H](CC(=O)O)c1cc(Br)cc(C(F)F)c1
InChIInChI=1S/C10H10BrF2NO2/c11-7-2-5(8(14)4-9(15)16)1-6(3-7)10(12)13/h1-3,8,10H,4,14H2,(H,15,16)/t8-/m0/s1
InChIKeyCSJLCPLHFXRMLU-QMMMGPOBSA-N
XLogP2.86
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.10
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-amino-3-[4-(difluoromethyl)phenyl]propanoic acid
CID 79016031
(3S)-3-amino-3-[3-bromo-5-(trifluoromethoxy)phenyl]propanoic acid;hydrochloride
CID 130177162
3-amino-3-(4-bromo-2,6-difluorophenyl)propanoic acid
CID 117449260
(3S)-3-amino-3-(3,5-dihydroxyphenyl)propanoic acid
CID 55273061
3-amino-3-(3-fluoro-5-propan-2-ylphenyl)propanoic acid
CID 84790187
3-bromo-5-[(1S)-1,2-diaminoethyl]benzoic acid
CID 131080638
3-amino-3-(3-amino-4-bromophenyl)propanoic acid
CID 117115837
(3S)-3-amino-3-(3-amino-5-fluorophenyl)propanoic acid
CID 130744383
4-amino-3-[3-(difluoromethyl)phenyl]pentanoic acid
CID 115529886
(3R)-3-amino-3-(3-chloro-5-fluorophenyl)propanoic acid
CID 103693096
methyl (3S)-3-amino-3-(3,5-dibromophenyl)propanoate;hydrochloride
CID 171244280
3-amino-3-(5-bromo-3-chloro-2-methylphenyl)propanoic acid
CID 117472465

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[3-bromo-5-(difluoromethyl)phenyl]propanoic acid?
The IUPAC name of (3S)-3-amino-3-[3-bromo-5-(difluoromethyl)phenyl]propanoic acid (CID 130177193) is (3S)-3-amino-3-[3-bromo-5-(difluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-[3-bromo-5-(difluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-amino-3-[3-bromo-5-(difluoromethyl)phenyl]propanoic acid is N[C@@H](CC(=O)O)c1cc(Br)cc(C(F)F)c1.
What is the InChIKey of (3S)-3-amino-3-[3-bromo-5-(difluoromethyl)phenyl]propanoic acid?
The InChIKey is CSJLCPLHFXRMLU-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H10BrF2NO2/c11-7-2-5(8(14)4-9(15)16)1-6(3-7)10(12)13/h1-3,8,10H,4,14H2,(H,15,16)/t8-/m0/s1.
What are the key properties of (3S)-3-amino-3-[3-bromo-5-(difluoromethyl)phenyl]propanoic acid?
(3S)-3-amino-3-[3-bromo-5-(difluoromethyl)phenyl]propanoic acid has a molecular weight of 294.10 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[3-bromo-5-(difluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 130177193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).