(2S)-2-amino-2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]acetic acid

C9H8ClF3N2O2 — CID 66513478

IUPAC(2S)-2-amino-2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]acetic acid
SMILESNc1c(Cl)cc([C@H](N)C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C9H8ClF3N2O2/c10-5-2-3(6(14)8(16)17)1-4(7(5)15)9(11,12)13/h1-2,6H,14-15H2,(H,16,17)/t6-/m0/s1
InChIKeyAYFGKDJNSXGJKK-LURJTMIESA-N
MW268.62 g/mol
LogP2.03
Rot. Bonds2

About (2S)-2-amino-2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]acetic acid

(2S)-2-amino-2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]acetic acid (PubChem CID 66513478) has the molecular formula C9H8ClF3N2O2 and a molecular weight of 268.62 g/mol. Its IUPAC name is (2S)-2-amino-2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]acetic acid
PubChem CID66513478
Molecular FormulaC9H8ClF3N2O2
Molecular Weight268.62 g/mol
Exact Mass268.02
IUPAC Name(2S)-2-amino-2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]acetic acid
SMILESNc1c(Cl)cc([C@H](N)C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C9H8ClF3N2O2/c10-5-2-3(6(14)8(16)17)1-4(7(5)15)9(11,12)13/h1-2,6H,14-15H2,(H,16,17)/t6-/m0/s1
InChIKeyAYFGKDJNSXGJKK-LURJTMIESA-N
XLogP2.03
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.62
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-8-chloro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic Acid
CID 9817567
8-Chloro-1,2,3,4-tetrahydro-2-trifluoromethylquinoline-6-acetic acid
CID 18959576
2-Amino-2-(3-chloro-5-(trifluoromethyl)phenyl)acetic acid hydrochloride
CID 155822718
2-[(2R)-8-chloro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid
CID 44285213
Ethyl 2-amino-3-(4-amino-3-chloro-5-trifluoromethyl-phenyl)-propionate
CID 22184527
2-Amino-3-(4-amino-3-chloro-5-trifluoromethyl-phenyl)-propionic acid-hydrochloride
CID 22184553
2-Amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 22184554
3-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoic acid
CID 25184667
methyl (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate
CID 66941468
3-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxybutanoic acid
CID 66941470
3-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanoic acid
CID 66941471
(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanoic acid
CID 66941472

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of (2S)-2-amino-2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]acetic acid (CID 66513478) is (2S)-2-amino-2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for (2S)-2-amino-2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for (2S)-2-amino-2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]acetic acid is Nc1c(Cl)cc([C@H](N)C(=O)O)cc1C(F)(F)F.
What is the InChIKey of (2S)-2-amino-2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is AYFGKDJNSXGJKK-LURJTMIESA-N. The full InChI is InChI=1S/C9H8ClF3N2O2/c10-5-2-3(6(14)8(16)17)1-4(7(5)15)9(11,12)13/h1-2,6H,14-15H2,(H,16,17)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]acetic acid?
(2S)-2-amino-2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 268.62 g/mol, XLogP of 2.03, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 66513478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).