(2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)acetic acid

C9H9ClFNO2 — CID 66512428

IUPAC(2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)acetic acid
SMILESCc1ccc(F)c([C@H](N)C(=O)O)c1Cl
InChIInChI=1S/C9H9ClFNO2/c1-4-2-3-5(11)6(7(4)10)8(12)9(13)14/h2-3,8H,12H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyYKLPPZTZDXBJLF-QMMMGPOBSA-N
MW217.63 g/mol
LogP1.87
Rot. Bonds2

About (2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)acetic acid

(2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)acetic acid (PubChem CID 66512428) has the molecular formula C9H9ClFNO2 and a molecular weight of 217.63 g/mol. Its IUPAC name is (2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)acetic acid
PubChem CID66512428
Molecular FormulaC9H9ClFNO2
Molecular Weight217.63 g/mol
Exact Mass217.03
IUPAC Name(2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)acetic acid
SMILESCc1ccc(F)c([C@H](N)C(=O)O)c1Cl
InChIInChI=1S/C9H9ClFNO2/c1-4-2-3-5(11)6(7(4)10)8(12)9(13)14/h2-3,8H,12H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyYKLPPZTZDXBJLF-QMMMGPOBSA-N
XLogP1.87
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.63
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)acetate;hydrochloride
CID 171209713
(2S)-2-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)acetic acid
CID 66510686
(2R)-2-amino-2-(2-fluoro-6-methylphenyl)acetic acid
CID 130997783
methyl 2-(2-chloro-6-fluoro-3-methylphenyl)propanoate
CID 175668376
(2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)ethanol;hydrochloride
CID 171209714
2-amino-2-[2-(dimethylamino)-3,6-difluorophenyl]acetic acid
CID 117115111
2-amino-2-(2,6-difluoro-3-methylsulfanylphenyl)acetic acid
CID 117337661
methyl (2R)-2-amino-2-(2-chloro-3,6-difluorophenyl)acetate
CID 131624648
(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-3,3-difluoropropan-1-amine
CID 131400437
2-amino-1-(2-chloro-6-fluoro-3-methylphenyl)propan-1-one
CID 84681361
2-chloro-6-fluoro-3-methylbenzoic acid
CID 2773668
(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171229290

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)acetic acid?
The IUPAC name of (2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)acetic acid (CID 66512428) is (2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)acetic acid.
What is the SMILES notation for (2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)acetic acid?
The canonical SMILES for (2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)acetic acid is Cc1ccc(F)c([C@H](N)C(=O)O)c1Cl.
What is the InChIKey of (2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)acetic acid?
The InChIKey is YKLPPZTZDXBJLF-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9ClFNO2/c1-4-2-3-5(11)6(7(4)10)8(12)9(13)14/h2-3,8H,12H2,1H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)acetic acid?
(2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)acetic acid has a molecular weight of 217.63 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(2-chloro-6-fluoro-3-methylphenyl)acetic acid is sourced from PubChem (CID 66512428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).