4-[(3-chloro-4-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C15H19ClFNO3 — CID 62537418

IUPAC4-[(3-chloro-4-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C15H19ClFNO3/c1-9(2)15(3,14(20)21)7-13(19)18-8-10-4-5-12(17)11(16)6-10/h4-6,9H,7-8H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyVNQRDJMPHGUYFI-UHFFFAOYSA-N
MW315.77 g/mol
LogP3.23
Rot. Bonds6

About 4-[(3-chloro-4-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-[(3-chloro-4-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 62537418) has the molecular formula C15H19ClFNO3 and a molecular weight of 315.77 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID62537418
Molecular FormulaC15H19ClFNO3
Molecular Weight315.77 g/mol
Exact Mass315.10
IUPAC Name4-[(3-chloro-4-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C15H19ClFNO3/c1-9(2)15(3,14(20)21)7-13(19)18-8-10-4-5-12(17)11(16)6-10/h4-6,9H,7-8H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyVNQRDJMPHGUYFI-UHFFFAOYSA-N
XLogP3.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.77
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43529770
2-amino-N-[(3-chloro-4-fluorophenyl)methyl]propanamide;hydrochloride
CID 119280875
(2S)-2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119707921
2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-methylbutanamide
CID 62538439
N-[(3-chloro-4-fluorophenyl)methyl]-3-(ethylamino)butanamide
CID 62831826
2-anilino-N-[(3-chloro-4-fluorophenyl)methyl]acetamide
CID 62538297
4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanamide
CID 80545171
2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-phenylpropanamide
CID 62538120
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
CID 62539285
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3-trimethylbutanamide
CID 65266643
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide
CID 81489065
N-[(3-chloro-4-fluorophenyl)methyl]-2-oxoacetamide
CID 115166258

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-[(3-chloro-4-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 62537418) is 4-[(3-chloro-4-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-[(3-chloro-4-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)NCc1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of 4-[(3-chloro-4-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is VNQRDJMPHGUYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO3/c1-9(2)15(3,14(20)21)7-13(19)18-8-10-4-5-12(17)11(16)6-10/h4-6,9H,7-8H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 4-[(3-chloro-4-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-[(3-chloro-4-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 315.77 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 62537418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).