2-(4-chloro-2-fluoro-N-formylanilino)-3-methylbutanoic acid

C12H13ClFNO3 — CID 20848472

IUPAC2-(4-chloro-2-fluoro-N-formylanilino)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(C=O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H13ClFNO3/c1-7(2)11(12(17)18)15(6-16)10-4-3-8(13)5-9(10)14/h3-7,11H,1-2H3,(H,17,18)
InChIKeyAFWSGMGAJSDMQZ-UHFFFAOYSA-N
MW273.69 g/mol
LogP2.55
Rot. Bonds5

About 2-(4-chloro-2-fluoro-N-formylanilino)-3-methylbutanoic acid

2-(4-chloro-2-fluoro-N-formylanilino)-3-methylbutanoic acid (PubChem CID 20848472) has the molecular formula C12H13ClFNO3 and a molecular weight of 273.69 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoro-N-formylanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(4-chloro-2-fluoro-N-formylanilino)-3-methylbutanoic acid
PubChem CID20848472
Molecular FormulaC12H13ClFNO3
Molecular Weight273.69 g/mol
Exact Mass273.06
IUPAC Name2-(4-chloro-2-fluoro-N-formylanilino)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(C=O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H13ClFNO3/c1-7(2)11(12(17)18)15(6-16)10-4-3-8(13)5-9(10)14/h3-7,11H,1-2H3,(H,17,18)
InChIKeyAFWSGMGAJSDMQZ-UHFFFAOYSA-N
XLogP2.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloro-N-formyl-2-methoxyanilino)-3-methylbutanoic acid
CID 20848097
2-(4-chloro-2-fluorophenyl)-2-[ethyl(formyl)amino]acetic acid
CID 114843784
bis((2R)-2-(4-chloro-2-fluorophenyl)-2-hydroxyacetic acid);bis((2S)-2-(4-chloro-2-fluorophenyl)-2-hydroxyacetic acid)
CID 139124387
1-(4-chloro-2-fluorophenyl)-3-(diaminomethylidene)-1-methylurea
CID 21161421
2-(2,6-dichloro-N-formylanilino)propanoic acid
CID 20848183
2-(5-chloro-2-fluorophenyl)-2-[cyclopropyl(formyl)amino]acetic acid
CID 114843787
azane;(2R)-2-(4-chlorophenyl)-3-methylbutanoic acid
CID 70402898
2-amino-N-(5-chloro-2-fluorophenyl)-N-methylpropanamide
CID 115152312
2-(2,5-dichloro-3-fluorophenyl)propanoic acid
CID 117345921
2-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 110838515
N-[(2S)-1-aminopropan-2-yl]-4-chloro-2-fluorobenzamide;hydrochloride
CID 120508532
2-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-methylbutanoic acid
CID 103046661

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoro-N-formylanilino)-3-methylbutanoic acid?
The IUPAC name of 2-(4-chloro-2-fluoro-N-formylanilino)-3-methylbutanoic acid (CID 20848472) is 2-(4-chloro-2-fluoro-N-formylanilino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(4-chloro-2-fluoro-N-formylanilino)-3-methylbutanoic acid?
The canonical SMILES for 2-(4-chloro-2-fluoro-N-formylanilino)-3-methylbutanoic acid is CC(C)C(C(=O)O)N(C=O)c1ccc(Cl)cc1F.
What is the InChIKey of 2-(4-chloro-2-fluoro-N-formylanilino)-3-methylbutanoic acid?
The InChIKey is AFWSGMGAJSDMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3/c1-7(2)11(12(17)18)15(6-16)10-4-3-8(13)5-9(10)14/h3-7,11H,1-2H3,(H,17,18).
What are the key properties of 2-(4-chloro-2-fluoro-N-formylanilino)-3-methylbutanoic acid?
2-(4-chloro-2-fluoro-N-formylanilino)-3-methylbutanoic acid has a molecular weight of 273.69 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluoro-N-formylanilino)-3-methylbutanoic acid is sourced from PubChem (CID 20848472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).