(3S)-3-amino-3-[3-bromo-5-(trifluoromethoxy)phenyl]propanoic acid;hydrochloride

C10H10BrClF3NO3 — CID 130177162

IUPAC(3S)-3-amino-3-[3-bromo-5-(trifluoromethoxy)phenyl]propanoic acid;hydrochloride
SMILESCl.N[C@@H](CC(=O)O)c1cc(Br)cc(OC(F)(F)F)c1
InChIInChI=1S/C10H9BrF3NO3.ClH/c11-6-1-5(8(15)4-9(16)17)2-7(3-6)18-10(12,13)14;/h1-3,8H,4,15H2,(H,16,17);1H/t8-;/m0./s1
InChIKeyFSSOWSKDORXGFR-QRPNPIFTSA-N
MW364.55 g/mol
LogP3.24
Rot. Bonds4

About (3S)-3-amino-3-[3-bromo-5-(trifluoromethoxy)phenyl]propanoic acid;hydrochloride

(3S)-3-amino-3-[3-bromo-5-(trifluoromethoxy)phenyl]propanoic acid;hydrochloride (PubChem CID 130177162) has the molecular formula C10H10BrClF3NO3 and a molecular weight of 364.55 g/mol. Its IUPAC name is (3S)-3-amino-3-[3-bromo-5-(trifluoromethoxy)phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-[3-bromo-5-(trifluoromethoxy)phenyl]propanoic acid;hydrochloride
PubChem CID130177162
Molecular FormulaC10H10BrClF3NO3
Molecular Weight364.55 g/mol
Exact Mass362.95
IUPAC Name(3S)-3-amino-3-[3-bromo-5-(trifluoromethoxy)phenyl]propanoic acid;hydrochloride
SMILESCl.N[C@@H](CC(=O)O)c1cc(Br)cc(OC(F)(F)F)c1
InChIInChI=1S/C10H9BrF3NO3.ClH/c11-6-1-5(8(15)4-9(16)17)2-7(3-6)18-10(12,13)14;/h1-3,8H,4,15H2,(H,16,17);1H/t8-;/m0./s1
InChIKeyFSSOWSKDORXGFR-QRPNPIFTSA-N
XLogP3.24
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.55
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-2-[3-bromo-5-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171208293
3-amino-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 53441902
(3S)-3-amino-3-[3-bromo-5-(difluoromethyl)phenyl]propanoic acid
CID 130177193
(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]pentane-1,5-diamine
CID 171227830
ethyl 3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropanoate
CID 171867382
3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
CID 155888018
[3-bromo-5-(trifluoromethoxy)phenyl]methyl carbamate
CID 175168242
3-amino-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 135366687
(R)-[3-bromo-5-(trifluoromethoxy)phenyl]-cyclobutylmethanamine;hydrochloride
CID 171208272
benzyl N-[3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171857203
3-amino-3-[3-(trifluoromethoxy)phenyl]propanamide
CID 103694228
methyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242048

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[3-bromo-5-(trifluoromethoxy)phenyl]propanoic acid;hydrochloride?
The IUPAC name of (3S)-3-amino-3-[3-bromo-5-(trifluoromethoxy)phenyl]propanoic acid;hydrochloride (CID 130177162) is (3S)-3-amino-3-[3-bromo-5-(trifluoromethoxy)phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-[3-bromo-5-(trifluoromethoxy)phenyl]propanoic acid;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-[3-bromo-5-(trifluoromethoxy)phenyl]propanoic acid;hydrochloride is Cl.N[C@@H](CC(=O)O)c1cc(Br)cc(OC(F)(F)F)c1.
What is the InChIKey of (3S)-3-amino-3-[3-bromo-5-(trifluoromethoxy)phenyl]propanoic acid;hydrochloride?
The InChIKey is FSSOWSKDORXGFR-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H9BrF3NO3.ClH/c11-6-1-5(8(15)4-9(16)17)2-7(3-6)18-10(12,13)14;/h1-3,8H,4,15H2,(H,16,17);1H/t8-;/m0./s1.
What are the key properties of (3S)-3-amino-3-[3-bromo-5-(trifluoromethoxy)phenyl]propanoic acid;hydrochloride?
(3S)-3-amino-3-[3-bromo-5-(trifluoromethoxy)phenyl]propanoic acid;hydrochloride has a molecular weight of 364.55 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[3-bromo-5-(trifluoromethoxy)phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 130177162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).