4-amino-2-[(5-chloro-2-fluorophenyl)methyl]butanoic acid

C11H13ClFNO2 — CID 103052246

IUPAC4-amino-2-[(5-chloro-2-fluorophenyl)methyl]butanoic acid
SMILESNCCC(Cc1cc(Cl)ccc1F)C(=O)O
InChIInChI=1S/C11H13ClFNO2/c12-9-1-2-10(13)8(6-9)5-7(3-4-14)11(15)16/h1-2,6-7H,3-5,14H2,(H,15,16)
InChIKeyRZIBGOQQNAZPGW-UHFFFAOYSA-N
MW245.68 g/mol
LogP2.07
Rot. Bonds5

About 4-amino-2-[(5-chloro-2-fluorophenyl)methyl]butanoic acid

4-amino-2-[(5-chloro-2-fluorophenyl)methyl]butanoic acid (PubChem CID 103052246) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is 4-amino-2-[(5-chloro-2-fluorophenyl)methyl]butanoic acid.

Molecular Properties

Compound Name4-amino-2-[(5-chloro-2-fluorophenyl)methyl]butanoic acid
PubChem CID103052246
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name4-amino-2-[(5-chloro-2-fluorophenyl)methyl]butanoic acid
SMILESNCCC(Cc1cc(Cl)ccc1F)C(=O)O
InChIInChI=1S/C11H13ClFNO2/c12-9-1-2-10(13)8(6-9)5-7(3-4-14)11(15)16/h1-2,6-7H,3-5,14H2,(H,15,16)
InChIKeyRZIBGOQQNAZPGW-UHFFFAOYSA-N
XLogP2.07
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-chloro-2-fluorophenyl)-2-hydroxypropanoic acid
CID 83441782
3-(5-chloro-2-fluorophenyl)-2-methylpropanoic acid
CID 83402731
4-amino-2-[(2,3-difluorophenyl)methyl]butanoic acid
CID 104680993
4-(5-chloro-2-fluorophenyl)-3-fluorobutan-1-amine
CID 103052162
4-amino-2-[(3-bromo-4-fluorophenyl)methyl]butanoic acid
CID 104680871
4-amino-2-[(2,6-difluorophenyl)methyl]butanoic acid
CID 114935323
4-amino-2-[(6-fluoro-1H-indol-3-yl)methyl]butanoic acid
CID 139519329
4-amino-2-benzylbutanoic acid
CID 16679765
(2R)-2-(aminomethyl)-3-(2-fluorophenyl)propanoic acid
CID 42329482
4-amino-2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid
CID 104795873
diethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate
CID 15707363
2-[(4-chlorophenyl)methyl]-3-(2,5-dichlorophenyl)propanoic acid
CID 65316701

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(5-chloro-2-fluorophenyl)methyl]butanoic acid?
The IUPAC name of 4-amino-2-[(5-chloro-2-fluorophenyl)methyl]butanoic acid (CID 103052246) is 4-amino-2-[(5-chloro-2-fluorophenyl)methyl]butanoic acid.
What is the SMILES notation for 4-amino-2-[(5-chloro-2-fluorophenyl)methyl]butanoic acid?
The canonical SMILES for 4-amino-2-[(5-chloro-2-fluorophenyl)methyl]butanoic acid is NCCC(Cc1cc(Cl)ccc1F)C(=O)O.
What is the InChIKey of 4-amino-2-[(5-chloro-2-fluorophenyl)methyl]butanoic acid?
The InChIKey is RZIBGOQQNAZPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2/c12-9-1-2-10(13)8(6-9)5-7(3-4-14)11(15)16/h1-2,6-7H,3-5,14H2,(H,15,16).
What are the key properties of 4-amino-2-[(5-chloro-2-fluorophenyl)methyl]butanoic acid?
4-amino-2-[(5-chloro-2-fluorophenyl)methyl]butanoic acid has a molecular weight of 245.68 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(5-chloro-2-fluorophenyl)methyl]butanoic acid is sourced from PubChem (CID 103052246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).