3-[(3-chloro-4-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid

C11H13ClFNO3 — CID 104644402

IUPAC3-[(3-chloro-4-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNCc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H13ClFNO3/c1-11(17,10(15)16)6-14-5-7-2-3-9(13)8(12)4-7/h2-4,14,17H,5-6H2,1H3,(H,15,16)
InChIKeyDESNJMVCYWNNGK-UHFFFAOYSA-N
MW261.68 g/mol
LogP1.40
Rot. Bonds5

About 3-[(3-chloro-4-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid

3-[(3-chloro-4-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 104644402) has the molecular formula C11H13ClFNO3 and a molecular weight of 261.68 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID104644402
Molecular FormulaC11H13ClFNO3
Molecular Weight261.68 g/mol
Exact Mass261.06
IUPAC Name3-[(3-chloro-4-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNCc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H13ClFNO3/c1-11(17,10(15)16)6-14-5-7-2-3-9(13)8(12)4-7/h2-4,14,17H,5-6H2,1H3,(H,15,16)
InChIKeyDESNJMVCYWNNGK-UHFFFAOYSA-N
XLogP1.40
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.68
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3-Chloro-benzylamino)-acetic acid
CID 427172
3-{[(3-Chlorophenyl)methyl]amino}propanoic acid hydrochloride
CID 42916915
(2R)-2-[(5-chloro-2-fluorophenyl)methylamino]propanoic acid
CID 103047279
methyl (2S)-3-[(4-chloro-3-fluorophenyl)methylamino]-2-hydroxy-3-methylbutanoate
CID 129433085
3-[(4-Chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 136551010
3-[(3-Chloro-2-fluorophenyl)methylamino]propanoic acid
CID 114487278
Tert-butyl 2-[(3-chloro-2-fluorophenyl)methylamino]acetate
CID 114487636
Tert-butyl 3-[(2-chloro-4-fluorophenyl)methylamino]propanoate
CID 153834567
3-[(3-Chlorophenyl)methyl-methylamino]propanoic acid;oxalic acid
CID 16245766
2-{[(2-Chloro-6-fluorophenyl)methyl]amino}acetic acid
CID 16770029
2-{[(2-Chloro-6-fluorophenyl)methyl]amino}propanoic acid
CID 16770030
2-{[(2-Chloro-4-fluorophenyl)methyl]amino}acetic acid
CID 16770154

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid (CID 104644402) is 3-[(3-chloro-4-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNCc1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is DESNJMVCYWNNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO3/c1-11(17,10(15)16)6-14-5-7-2-3-9(13)8(12)4-7/h2-4,14,17H,5-6H2,1H3,(H,15,16).
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid?
3-[(3-chloro-4-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 261.68 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 104644402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).