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

C13H17ClFNO2 — CID 65064480

IUPAC2-[(4-chloro-3-fluorophenyl)methyl-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H17ClFNO2/c1-9(2)6-16(8-13(17)18)7-10-3-4-11(14)12(15)5-10/h3-5,9H,6-8H2,1-2H3,(H,17,18)
InChIKeyNCCOTSCOQDYEBQ-UHFFFAOYSA-N
MW273.73 g/mol
LogP3.02
Rot. Bonds6

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

2-[(4-chloro-3-fluorophenyl)methyl-(2-methylpropyl)amino]acetic acid (PubChem CID 65064480) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.73 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorophenyl)methyl-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorophenyl)methyl-(2-methylpropyl)amino]acetic acid
PubChem CID65064480
Molecular FormulaC13H17ClFNO2
Molecular Weight273.73 g/mol
Exact Mass273.09
IUPAC Name2-[(4-chloro-3-fluorophenyl)methyl-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H17ClFNO2/c1-9(2)6-16(8-13(17)18)7-10-3-4-11(14)12(15)5-10/h3-5,9H,6-8H2,1-2H3,(H,17,18)
InChIKeyNCCOTSCOQDYEBQ-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 784418
Tert-butyl 2-{[(4-chlorophenyl)methyl]amino}acetate
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CID 24186629
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CID 14259254
2-(Benzyl(methyl)amino)acetic acid hydrochloride
CID 45792496
Benzyl-(carboxymethyl)-dimethylazanium chloride
CID 44305460
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CID 56711980
Tert-butyl 2-[(4-chlorophenyl)methyl-(cyclopentylmethyl)amino]acetate
CID 70692729
(3-Chloro-benzylamino)-acetic acid
CID 427172
2-{[(4-Chlorophenyl)methyl]amino}-3-methylbutanoic acid hydrochloride
CID 42935502
2-(((2-Chlorophenyl)methyl)(ethyl)amino)acetic acid hydrochloride
CID 102555145
(2R)-2-[(5-chloro-2-fluorophenyl)methylamino]propanoic acid
CID 103047279

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl-(2-methylpropyl)amino]acetic acid (CID 65064480) is 2-[(4-chloro-3-fluorophenyl)methyl-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-chloro-3-fluorophenyl)methyl-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[(4-chloro-3-fluorophenyl)methyl-(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[(4-chloro-3-fluorophenyl)methyl-(2-methylpropyl)amino]acetic acid?
The InChIKey is NCCOTSCOQDYEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c1-9(2)6-16(8-13(17)18)7-10-3-4-11(14)12(15)5-10/h3-5,9H,6-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[(4-chloro-3-fluorophenyl)methyl-(2-methylpropyl)amino]acetic acid?
2-[(4-chloro-3-fluorophenyl)methyl-(2-methylpropyl)amino]acetic acid has a molecular weight of 273.73 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorophenyl)methyl-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 65064480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).