2-[butan-2-yl-[(4-chloro-3-fluorophenyl)methyl]amino]acetic acid

C13H17ClFNO2 — CID 65058176

IUPAC2-[butan-2-yl-[(4-chloro-3-fluorophenyl)methyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H17ClFNO2/c1-3-9(2)16(8-13(17)18)7-10-4-5-11(14)12(15)6-10/h4-6,9H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyXNIVJYRZHWNELA-UHFFFAOYSA-N
MW273.73 g/mol
LogP3.16
Rot. Bonds6

About 2-[butan-2-yl-[(4-chloro-3-fluorophenyl)methyl]amino]acetic acid

2-[butan-2-yl-[(4-chloro-3-fluorophenyl)methyl]amino]acetic acid (PubChem CID 65058176) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.73 g/mol. Its IUPAC name is 2-[butan-2-yl-[(4-chloro-3-fluorophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[(4-chloro-3-fluorophenyl)methyl]amino]acetic acid
PubChem CID65058176
Molecular FormulaC13H17ClFNO2
Molecular Weight273.73 g/mol
Exact Mass273.09
IUPAC Name2-[butan-2-yl-[(4-chloro-3-fluorophenyl)methyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H17ClFNO2/c1-3-9(2)16(8-13(17)18)7-10-4-5-11(14)12(15)6-10/h4-6,9H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyXNIVJYRZHWNELA-UHFFFAOYSA-N
XLogP3.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

DE(Carboxymethoxy) cetirizine acetic acid
CID 25063264
2-{[(4-Chlorophenyl)methyl]amino}acetic acid hydrochloride
CID 24186629
(2S)-2-{[(4-chlorophenyl)methyl]amino}propanoic acid
CID 14259254
4-[(4-Chlorophenyl)phenylmethyl]-1-piperazineacetic Acid Dihydrochloride
CID 68928581
2-{[(2-Chlorophenyl)methyl](dimethylsulfamoyl)amino}propanoic acid
CID 23645759
Benzyl-(carboxymethyl)-dimethylazanium chloride
CID 44305460
4-(6-Chloro-2-fluoro-3-methylbenzyl)-1-methylpiperazine-2-carboxylic acid
CID 56706471
4-(4-Chlorobenzyl)-1-methylpiperazine-2-carboxylic acid
CID 56711980
Tert-butyl 2-[(4-chlorophenyl)methyl-(cyclopentylmethyl)amino]acetate
CID 70692729
(3-Chloro-benzylamino)-acetic acid
CID 427172
2-[(2R)-4-[bis(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]acetic acid
CID 25063614
2-[4-[Bis(4-chlorophenyl)methyl]piperazin-1-yl]acetic acid
CID 25063725

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[(4-chloro-3-fluorophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[(4-chloro-3-fluorophenyl)methyl]amino]acetic acid (CID 65058176) is 2-[butan-2-yl-[(4-chloro-3-fluorophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[(4-chloro-3-fluorophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[(4-chloro-3-fluorophenyl)methyl]amino]acetic acid is CCC(C)N(CC(=O)O)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[butan-2-yl-[(4-chloro-3-fluorophenyl)methyl]amino]acetic acid?
The InChIKey is XNIVJYRZHWNELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c1-3-9(2)16(8-13(17)18)7-10-4-5-11(14)12(15)6-10/h4-6,9H,3,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[butan-2-yl-[(4-chloro-3-fluorophenyl)methyl]amino]acetic acid?
2-[butan-2-yl-[(4-chloro-3-fluorophenyl)methyl]amino]acetic acid has a molecular weight of 273.73 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[(4-chloro-3-fluorophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 65058176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).