2-[4-chloro-N-(3,3,3-trifluoropropylcarbamoyl)anilino]acetic acid

C12H12ClF3N2O3 — CID 63227860

IUPAC2-[4-chloro-N-(3,3,3-trifluoropropylcarbamoyl)anilino]acetic acid
SMILESO=C(O)CN(C(=O)NCCC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClF3N2O3/c13-8-1-3-9(4-2-8)18(7-10(19)20)11(21)17-6-5-12(14,15)16/h1-4H,5-7H2,(H,17,21)(H,19,20)
InChIKeyZUUGJFMYWMUWRQ-UHFFFAOYSA-N
MW324.69 g/mol
LogP2.89
Rot. Bonds5

About 2-[4-chloro-N-(3,3,3-trifluoropropylcarbamoyl)anilino]acetic acid

2-[4-chloro-N-(3,3,3-trifluoropropylcarbamoyl)anilino]acetic acid (PubChem CID 63227860) has the molecular formula C12H12ClF3N2O3 and a molecular weight of 324.69 g/mol. Its IUPAC name is 2-[4-chloro-N-(3,3,3-trifluoropropylcarbamoyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-N-(3,3,3-trifluoropropylcarbamoyl)anilino]acetic acid
PubChem CID63227860
Molecular FormulaC12H12ClF3N2O3
Molecular Weight324.69 g/mol
Exact Mass324.05
IUPAC Name2-[4-chloro-N-(3,3,3-trifluoropropylcarbamoyl)anilino]acetic acid
SMILESO=C(O)CN(C(=O)NCCC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClF3N2O3/c13-8-1-3-9(4-2-8)18(7-10(19)20)11(21)17-6-5-12(14,15)16/h1-4H,5-7H2,(H,17,21)(H,19,20)
InChIKeyZUUGJFMYWMUWRQ-UHFFFAOYSA-N
XLogP2.89
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.69
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[N-(butylcarbamoyl)-4-chloroanilino]acetic acid
CID 60830139
2-[4-chloro-N-(2,2-difluoroethylcarbamoyl)anilino]acetic acid
CID 115408035
2-[4-chloro-N-(2-methylpropylcarbamoyl)anilino]acetic acid
CID 61189187
2-[4-chloro-N-(phenylcarbamoyl)anilino]acetic acid
CID 60829611
2-[N-(2-aminoethylcarbamoyl)-3-chloroanilino]acetic acid
CID 61403139
2-[4-chloro-N-(thiolan-2-ylmethylcarbamoyl)anilino]acetic acid
CID 80584033
2-[N-(6-aminohexanoyl)-4-chloroanilino]acetic acid
CID 61162256
2-[4-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid
CID 61159949
2-(N-(3-amino-2,2,3-trimethylbutanoyl)-4-chloroanilino)acetic acid
CID 65269874
2-[4-chloro-N-(thiophen-3-ylcarbamoyl)anilino]acetic acid
CID 66354817
2-(4-chloro-N-[2-(methylamino)acetyl]anilino)acetic acid
CID 61162445
2-(N-(2-aminobenzoyl)-4-chloroanilino)acetic acid
CID 61214109

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-(3,3,3-trifluoropropylcarbamoyl)anilino]acetic acid?
The IUPAC name of 2-[4-chloro-N-(3,3,3-trifluoropropylcarbamoyl)anilino]acetic acid (CID 63227860) is 2-[4-chloro-N-(3,3,3-trifluoropropylcarbamoyl)anilino]acetic acid.
What is the SMILES notation for 2-[4-chloro-N-(3,3,3-trifluoropropylcarbamoyl)anilino]acetic acid?
The canonical SMILES for 2-[4-chloro-N-(3,3,3-trifluoropropylcarbamoyl)anilino]acetic acid is O=C(O)CN(C(=O)NCCC(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-chloro-N-(3,3,3-trifluoropropylcarbamoyl)anilino]acetic acid?
The InChIKey is ZUUGJFMYWMUWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O3/c13-8-1-3-9(4-2-8)18(7-10(19)20)11(21)17-6-5-12(14,15)16/h1-4H,5-7H2,(H,17,21)(H,19,20).
What are the key properties of 2-[4-chloro-N-(3,3,3-trifluoropropylcarbamoyl)anilino]acetic acid?
2-[4-chloro-N-(3,3,3-trifluoropropylcarbamoyl)anilino]acetic acid has a molecular weight of 324.69 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-(3,3,3-trifluoropropylcarbamoyl)anilino]acetic acid is sourced from PubChem (CID 63227860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).