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

C11H11ClFNO3 — CID 81146137

IUPAC2-[acetyl(methyl)amino]-2-(3-chloro-4-fluorophenyl)acetic acid
SMILESCC(=O)N(C)C(C(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H11ClFNO3/c1-6(15)14(2)10(11(16)17)7-3-4-9(13)8(12)5-7/h3-5,10H,1-2H3,(H,16,17)
InChIKeyBSTYMJAGLIBYPA-UHFFFAOYSA-N
MW259.66 g/mol
LogP2.08
Rot. Bonds3

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

2-[acetyl(methyl)amino]-2-(3-chloro-4-fluorophenyl)acetic acid (PubChem CID 81146137) has the molecular formula C11H11ClFNO3 and a molecular weight of 259.66 g/mol. Its IUPAC name is 2-[acetyl(methyl)amino]-2-(3-chloro-4-fluorophenyl)acetic acid.

Molecular Properties

Compound Name2-[acetyl(methyl)amino]-2-(3-chloro-4-fluorophenyl)acetic acid
PubChem CID81146137
Molecular FormulaC11H11ClFNO3
Molecular Weight259.66 g/mol
Exact Mass259.04
IUPAC Name2-[acetyl(methyl)amino]-2-(3-chloro-4-fluorophenyl)acetic acid
SMILESCC(=O)N(C)C(C(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H11ClFNO3/c1-6(15)14(2)10(11(16)17)7-3-4-9(13)8(12)5-7/h3-5,10H,1-2H3,(H,16,17)
InChIKeyBSTYMJAGLIBYPA-UHFFFAOYSA-N
XLogP2.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.66
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-4-fluorophenyl)-2-(diethylamino)acetic acid
CID 81154831
2-[acetyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)acetic acid
CID 114843777
ethyl 2-(3-chloro-4-fluorophenyl)-2-(dimethylamino)acetate
CID 116914266
2-[acetyl(methyl)amino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 63702709
2-[acetyl(methyl)amino]-2-(3-chloro-2-fluorophenyl)acetic acid
CID 114488209
(3R,4S)-4-(3-chloro-4-fluorophenyl)-3,4-dihydroxybutan-2-one
CID 101434989
2-[acetyl(methyl)amino]-2-[3-(difluoromethoxy)-4-methoxyphenyl]acetic acid
CID 63701395
4-(3-chloro-4-fluorophenyl)-3-methylpentan-2-one
CID 123846635
2-amino-3-(3-chloro-4-fluorophenyl)-3-hydroxypropanoic acid
CID 81155550
2-(3-chloro-4-fluorophenyl)-2-ethoxyacetic acid
CID 83224808
2-[acetyl(methyl)amino]-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 63701677
2-[acetyl(methyl)amino]-2-(3-ethoxy-4-hydroxyphenyl)acetic acid
CID 63704025

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(methyl)amino]-2-(3-chloro-4-fluorophenyl)acetic acid?
The IUPAC name of 2-[acetyl(methyl)amino]-2-(3-chloro-4-fluorophenyl)acetic acid (CID 81146137) is 2-[acetyl(methyl)amino]-2-(3-chloro-4-fluorophenyl)acetic acid.
What is the SMILES notation for 2-[acetyl(methyl)amino]-2-(3-chloro-4-fluorophenyl)acetic acid?
The canonical SMILES for 2-[acetyl(methyl)amino]-2-(3-chloro-4-fluorophenyl)acetic acid is CC(=O)N(C)C(C(=O)O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[acetyl(methyl)amino]-2-(3-chloro-4-fluorophenyl)acetic acid?
The InChIKey is BSTYMJAGLIBYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO3/c1-6(15)14(2)10(11(16)17)7-3-4-9(13)8(12)5-7/h3-5,10H,1-2H3,(H,16,17).
What are the key properties of 2-[acetyl(methyl)amino]-2-(3-chloro-4-fluorophenyl)acetic acid?
2-[acetyl(methyl)amino]-2-(3-chloro-4-fluorophenyl)acetic acid has a molecular weight of 259.66 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(methyl)amino]-2-(3-chloro-4-fluorophenyl)acetic acid is sourced from PubChem (CID 81146137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).