(3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid

C9H9ClFNO2 — CID 78974752

IUPAC(3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
SMILESN[C@@H](CC(=O)O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C9H9ClFNO2/c10-6-2-1-5(3-7(6)11)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1
InChIKeyTZAGNQQSZQQODK-QMMMGPOBSA-N
MW217.63 g/mol
LogP1.95
Rot. Bonds3

About (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid

(3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid (PubChem CID 78974752) has the molecular formula C9H9ClFNO2 and a molecular weight of 217.63 g/mol. Its IUPAC name is (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
PubChem CID78974752
Molecular FormulaC9H9ClFNO2
Molecular Weight217.63 g/mol
Exact Mass217.03
IUPAC Name(3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
SMILESN[C@@H](CC(=O)O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C9H9ClFNO2/c10-6-2-1-5(3-7(6)11)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1
InChIKeyTZAGNQQSZQQODK-QMMMGPOBSA-N
XLogP1.95
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.63
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 78974753
3-amino-3-(3-fluoro-4-methylphenyl)propanoic acid
CID 18526009
2-amino-2-(4-chloro-3-fluorophenyl)ethanol;hydrochloride
CID 71757971
3-amino-3-(4-chlorophenyl)propanoic acid;azane
CID 175752194
(3S)-3-amino-3-(4-fluoro-3-iodophenyl)propanoic acid
CID 131224032
3-amino-3-(3-ethyl-4-fluorophenyl)propanoic acid
CID 117301399
3-amino-3-(4-chloro-3-fluorophenyl)propan-1-ol;hydrochloride
CID 170874594
3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
CID 79021977
3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanamide;3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 159892559
1-(4-chloro-3-fluorophenyl)-2-phenylethanamine
CID 107988729
(3S)-3-amino-3-(4-fluoro-3-phenylphenyl)propanoic acid
CID 135365867
3-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 6484258

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid?
The IUPAC name of (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid (CID 78974752) is (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid?
The canonical SMILES for (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid is N[C@@H](CC(=O)O)c1ccc(Cl)c(F)c1.
What is the InChIKey of (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid?
The InChIKey is TZAGNQQSZQQODK-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9ClFNO2/c10-6-2-1-5(3-7(6)11)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1.
What are the key properties of (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid?
(3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid has a molecular weight of 217.63 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid is sourced from PubChem (CID 78974752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).