2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid

C10H7ClF3NO3 — CID 54897844

IUPAC2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid
SMILESO=C(O)CN(C(=O)C(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C10H7ClF3NO3/c11-6-2-1-3-7(4-6)15(5-8(16)17)9(18)10(12,13)14/h1-4H,5H2,(H,16,17)
InChIKeyCRGKGKDNENDEHL-UHFFFAOYSA-N
MW281.62 g/mol
LogP2.32
Rot. Bonds3

About 2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid

2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid (PubChem CID 54897844) has the molecular formula C10H7ClF3NO3 and a molecular weight of 281.62 g/mol. Its IUPAC name is 2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid
PubChem CID54897844
Molecular FormulaC10H7ClF3NO3
Molecular Weight281.62 g/mol
Exact Mass281.01
IUPAC Name2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid
SMILESO=C(O)CN(C(=O)C(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C10H7ClF3NO3/c11-6-2-1-3-7(4-6)15(5-8(16)17)9(18)10(12,13)14/h1-4H,5H2,(H,16,17)
InChIKeyCRGKGKDNENDEHL-UHFFFAOYSA-N
XLogP2.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.62
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(N-[2-(aminomethyl)-2-ethylbutanoyl]-3-chloroanilino)acetic acid
CID 115432306
2-(N-(3-amino-2,2,3-trimethylbutanoyl)-3-chloroanilino)acetic acid
CID 65269873
2-(3-chloro-N-(2-phenylacetyl)anilino)acetic acid
CID 28765730
2-(N-[(2R)-2-aminopropanoyl]-3-chloroanilino)acetic acid
CID 54996152
2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-chloroanilino)acetic acid
CID 61161477
2-[3-chloro-N-(prop-2-enylcarbamoyl)anilino]acetic acid
CID 61193527
2-[N-(2-aminoethylcarbamoyl)-3-chloroanilino]acetic acid
CID 61403139
2-(3-chloro-N-(6-chloropyridine-2-carbonyl)anilino)acetic acid
CID 62239396
2-(3-chloro-N-(2,2,3,3-tetramethylcyclopropanecarbonyl)anilino)acetic acid
CID 66476459
2-[3-chloro-N-(3,4,4-trimethylpentanoyl)anilino]acetic acid
CID 63832859
2-[N-(carboxymethyl)-3-chloroanilino]acetate
CID 58908246
2-[N-[bis(prop-2-enyl)carbamoyl]-3-chloroanilino]acetic acid
CID 61193082

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid?
The IUPAC name of 2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid (CID 54897844) is 2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid.
What is the SMILES notation for 2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid?
The canonical SMILES for 2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid is O=C(O)CN(C(=O)C(F)(F)F)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid?
The InChIKey is CRGKGKDNENDEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3NO3/c11-6-2-1-3-7(4-6)15(5-8(16)17)9(18)10(12,13)14/h1-4H,5H2,(H,16,17).
What are the key properties of 2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid?
2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid has a molecular weight of 281.62 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid is sourced from PubChem (CID 54897844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).