2-[(3-chloro-2-fluorophenyl)methyl-ethylamino]acetic acid

C11H13ClFNO2 — CID 114489081

IUPAC2-[(3-chloro-2-fluorophenyl)methyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)Cc1cccc(Cl)c1F
InChIInChI=1S/C11H13ClFNO2/c1-2-14(7-10(15)16)6-8-4-3-5-9(12)11(8)13/h3-5H,2,6-7H2,1H3,(H,15,16)
InChIKeyKAKKNGSTXMRRJK-UHFFFAOYSA-N
MW245.68 g/mol
LogP2.39
Rot. Bonds5

About 2-[(3-chloro-2-fluorophenyl)methyl-ethylamino]acetic acid

2-[(3-chloro-2-fluorophenyl)methyl-ethylamino]acetic acid (PubChem CID 114489081) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)methyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)methyl-ethylamino]acetic acid
PubChem CID114489081
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name2-[(3-chloro-2-fluorophenyl)methyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)Cc1cccc(Cl)c1F
InChIInChI=1S/C11H13ClFNO2/c1-2-14(7-10(15)16)6-8-4-3-5-9(12)11(8)13/h3-5H,2,6-7H2,1H3,(H,15,16)
InChIKeyKAKKNGSTXMRRJK-UHFFFAOYSA-N
XLogP2.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[(3-chloro-2-fluorophenyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
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2-[(2-amino-2-oxoethyl)-[(2-chlorophenyl)methyl]amino]acetic acid
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2-[(3-chloro-2-fluorobenzoyl)-ethylamino]acetic acid
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methyl 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetate
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1-(3-chloro-2-fluorophenyl)-3-ethylpentan-2-one
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2-[ethyl-[(4-fluoro-2-methylphenyl)methyl]amino]acetic acid
CID 65063539
2-[benzyl-[(3-chloro-2-fluorophenyl)methyl]amino]ethanol
CID 103881517
2-[(2-ethylphenyl)methyl-propylamino]acetic acid
CID 65064687
2-[[3-[[bis(carboxymethyl)amino]methyl]-2-hydroxyphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 5242005
2-[(3-cyano-2-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
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2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid
CID 114866921

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl-ethylamino]acetic acid?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl-ethylamino]acetic acid (CID 114489081) is 2-[(3-chloro-2-fluorophenyl)methyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)methyl-ethylamino]acetic acid?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)methyl-ethylamino]acetic acid is CCN(CC(=O)O)Cc1cccc(Cl)c1F.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)methyl-ethylamino]acetic acid?
The InChIKey is KAKKNGSTXMRRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-2-14(7-10(15)16)6-8-4-3-5-9(12)11(8)13/h3-5H,2,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[(3-chloro-2-fluorophenyl)methyl-ethylamino]acetic acid?
2-[(3-chloro-2-fluorophenyl)methyl-ethylamino]acetic acid has a molecular weight of 245.68 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenyl)methyl-ethylamino]acetic acid is sourced from PubChem (CID 114489081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).