(2S)-2-[(5-chloro-2-fluorophenyl)methyl-methylamino]butanoic acid

C12H15ClFNO2 — CID 164633269

IUPAC(2S)-2-[(5-chloro-2-fluorophenyl)methyl-methylamino]butanoic acid
SMILESCC[C@@H](C(=O)O)N(C)Cc1cc(Cl)ccc1F
InChIInChI=1S/C12H15ClFNO2/c1-3-11(12(16)17)15(2)7-8-6-9(13)4-5-10(8)14/h4-6,11H,3,7H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyXBBJHSYFRHOIEL-NSHDSACASA-N
MW259.71 g/mol
LogP2.77
Rot. Bonds5

About (2S)-2-[(5-chloro-2-fluorophenyl)methyl-methylamino]butanoic acid

(2S)-2-[(5-chloro-2-fluorophenyl)methyl-methylamino]butanoic acid (PubChem CID 164633269) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is (2S)-2-[(5-chloro-2-fluorophenyl)methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-chloro-2-fluorophenyl)methyl-methylamino]butanoic acid
PubChem CID164633269
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name(2S)-2-[(5-chloro-2-fluorophenyl)methyl-methylamino]butanoic acid
SMILESCC[C@@H](C(=O)O)N(C)Cc1cc(Cl)ccc1F
InChIInChI=1S/C12H15ClFNO2/c1-3-11(12(16)17)15(2)7-8-6-9(13)4-5-10(8)14/h4-6,11H,3,7H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyXBBJHSYFRHOIEL-NSHDSACASA-N
XLogP2.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chloro-2-fluorophenyl)methyl-methylamino]butanoic acid?
The IUPAC name of (2S)-2-[(5-chloro-2-fluorophenyl)methyl-methylamino]butanoic acid (CID 164633269) is (2S)-2-[(5-chloro-2-fluorophenyl)methyl-methylamino]butanoic acid.
What is the SMILES notation for (2S)-2-[(5-chloro-2-fluorophenyl)methyl-methylamino]butanoic acid?
The canonical SMILES for (2S)-2-[(5-chloro-2-fluorophenyl)methyl-methylamino]butanoic acid is CC[C@@H](C(=O)O)N(C)Cc1cc(Cl)ccc1F.
What is the InChIKey of (2S)-2-[(5-chloro-2-fluorophenyl)methyl-methylamino]butanoic acid?
The InChIKey is XBBJHSYFRHOIEL-NSHDSACASA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-3-11(12(16)17)15(2)7-8-6-9(13)4-5-10(8)14/h4-6,11H,3,7H2,1-2H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-[(5-chloro-2-fluorophenyl)methyl-methylamino]butanoic acid?
(2S)-2-[(5-chloro-2-fluorophenyl)methyl-methylamino]butanoic acid has a molecular weight of 259.71 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chloro-2-fluorophenyl)methyl-methylamino]butanoic acid is sourced from PubChem (CID 164633269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).