3-(2-chloro-6-fluoroanilino)-2-methyl-3-oxopropanoic acid

C10H9ClFNO3 — CID 114899076

IUPAC3-(2-chloro-6-fluoroanilino)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1c(F)cccc1Cl
InChIInChI=1S/C10H9ClFNO3/c1-5(10(15)16)9(14)13-8-6(11)3-2-4-7(8)12/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKeyUHXLHKPNOPBDTH-UHFFFAOYSA-N
MW245.64 g/mol
LogP2.14
Rot. Bonds3

About 3-(2-chloro-6-fluoroanilino)-2-methyl-3-oxopropanoic acid

3-(2-chloro-6-fluoroanilino)-2-methyl-3-oxopropanoic acid (PubChem CID 114899076) has the molecular formula C10H9ClFNO3 and a molecular weight of 245.64 g/mol. Its IUPAC name is 3-(2-chloro-6-fluoroanilino)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-chloro-6-fluoroanilino)-2-methyl-3-oxopropanoic acid
PubChem CID114899076
Molecular FormulaC10H9ClFNO3
Molecular Weight245.64 g/mol
Exact Mass245.03
IUPAC Name3-(2-chloro-6-fluoroanilino)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1c(F)cccc1Cl
InChIInChI=1S/C10H9ClFNO3/c1-5(10(15)16)9(14)13-8-6(11)3-2-4-7(8)12/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKeyUHXLHKPNOPBDTH-UHFFFAOYSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.64
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(2-chloro-6-fluorophenyl)propanamide
CID 104877858
2-(3-aminophenyl)-N-(2-chloro-6-fluorophenyl)propanamide
CID 106591868
(2R)-2-amino-N-(2-chloro-6-fluorophenyl)pentanamide
CID 107570747
1-(2-chloro-6-fluorophenyl)-3-methylurea
CID 21161279
3-amino-N-(2-chloro-6-fluorophenyl)-2-methoxypropanamide
CID 106113926
(2S)-2-[(2-chloro-6-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 104877889
N-(2,6-dichlorophenyl)-2-(2-fluorophenyl)sulfanylpropanamide
CID 78656452
(2S)-3-[(2-chloro-6-fluorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 114007759
N-[4-[(2-chloro-6-fluorophenyl)carbamoylamino]phenyl]acetamide
CID 108896360
2-bromo-N-(2,6-dichlorophenyl)propanamide
CID 53414281
2-amino-N-(2,6-difluorophenyl)propanamide
CID 43087644
3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoic acid;ethyl 3-(2-chloro-3-fluoroanilino)-2-methyl-3-oxopropanoate
CID 160759298

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluoroanilino)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(2-chloro-6-fluoroanilino)-2-methyl-3-oxopropanoic acid (CID 114899076) is 3-(2-chloro-6-fluoroanilino)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-chloro-6-fluoroanilino)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(2-chloro-6-fluoroanilino)-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)Nc1c(F)cccc1Cl.
What is the InChIKey of 3-(2-chloro-6-fluoroanilino)-2-methyl-3-oxopropanoic acid?
The InChIKey is UHXLHKPNOPBDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO3/c1-5(10(15)16)9(14)13-8-6(11)3-2-4-7(8)12/h2-5H,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(2-chloro-6-fluoroanilino)-2-methyl-3-oxopropanoic acid?
3-(2-chloro-6-fluoroanilino)-2-methyl-3-oxopropanoic acid has a molecular weight of 245.64 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluoroanilino)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114899076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).