2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetic acid

C12H13ClFNO2 — CID 39359382

IUPAC2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetic acid
SMILESO=C(O)CN(Cc1c(F)cccc1Cl)C1CC1
InChIInChI=1S/C12H13ClFNO2/c13-10-2-1-3-11(14)9(10)6-15(7-12(16)17)8-4-5-8/h1-3,8H,4-7H2,(H,16,17)
InChIKeyHFXJBVJFKUCWAJ-UHFFFAOYSA-N
MW257.69 g/mol
LogP2.53
Rot. Bonds5

About 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetic acid

2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetic acid (PubChem CID 39359382) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetic acid
PubChem CID39359382
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetic acid
SMILESO=C(O)CN(Cc1c(F)cccc1Cl)C1CC1
InChIInChI=1S/C12H13ClFNO2/c13-10-2-1-3-11(14)9(10)6-15(7-12(16)17)8-4-5-8/h1-3,8H,4-7H2,(H,16,17)
InChIKeyHFXJBVJFKUCWAJ-UHFFFAOYSA-N
XLogP2.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Carboxylic acid deriv. A2
CID 23645755
[3-(2-Chloro-4-fluorobenzyl)-2-oxoimidazolidin-1-yl]acetic acid
CID 3240174
2-{[(2-Chlorophenyl)methyl](dimethylsulfamoyl)amino}propanoic acid
CID 23645759
N-(2-chlorobenzyl)-2-methylalanine
CID 3235955
2-[2-[(2-Chlorophenyl)methyl]pyrrolidin-1-yl]acetic acid
CID 75371969
(3-Chloro-benzylamino)-acetic acid
CID 427172
2-{[(2-Chlorophenyl)methyl]amino}propanoic acid hydrochloride
CID 42935488
2-{[(2-Chloro-6-fluorophenyl)methyl]amino}propanoic acid hydrochloride
CID 42935506
2-(((2-Chlorophenyl)methyl)(ethyl)amino)acetic acid hydrochloride
CID 102555145
(s)-1-(2-Chloro-6-fluorobenzyl)pyrrolidine-2-carboxylic acid
CID 40466574
(2R)-2-[(5-chloro-2-fluorophenyl)methylamino]propanoic acid
CID 103047279
(2,6-Dichloro-benzylamino)-acetic acid
CID 3280562

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetic acid?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetic acid (CID 39359382) is 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetic acid.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetic acid?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetic acid is O=C(O)CN(Cc1c(F)cccc1Cl)C1CC1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetic acid?
The InChIKey is HFXJBVJFKUCWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c13-10-2-1-3-11(14)9(10)6-15(7-12(16)17)8-4-5-8/h1-3,8H,4-7H2,(H,16,17).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetic acid?
2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetic acid has a molecular weight of 257.69 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetic acid is sourced from PubChem (CID 39359382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).