2-[(3-acetamidoanilino)methyl]-3,3,3-trifluoropropanoic acid

C12H13F3N2O3 — CID 103233912

IUPAC2-[(3-acetamidoanilino)methyl]-3,3,3-trifluoropropanoic acid
SMILESCC(=O)Nc1cccc(NCC(C(=O)O)C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O3/c1-7(18)17-9-4-2-3-8(5-9)16-6-10(11(19)20)12(13,14)15/h2-5,10,16H,6H2,1H3,(H,17,18)(H,19,20)
InChIKeyYKWUIEBMRFJRET-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.32
Rot. Bonds5

About 2-[(3-acetamidoanilino)methyl]-3,3,3-trifluoropropanoic acid

2-[(3-acetamidoanilino)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103233912) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 2-[(3-acetamidoanilino)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(3-acetamidoanilino)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103233912
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name2-[(3-acetamidoanilino)methyl]-3,3,3-trifluoropropanoic acid
SMILESCC(=O)Nc1cccc(NCC(C(=O)O)C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O3/c1-7(18)17-9-4-2-3-8(5-9)16-6-10(11(19)20)12(13,14)15/h2-5,10,16H,6H2,1H3,(H,17,18)(H,19,20)
InChIKeyYKWUIEBMRFJRET-UHFFFAOYSA-N
XLogP2.32
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,3-trifluoro-2-[(4-fluoro-3-methoxyanilino)methyl]propanoic acid
CID 103269167
N-(3-acetamidophenyl)-2,2,2-trifluoroacetamide
CID 895724
3,3,3-trifluoro-2-[(4-propan-2-yloxyanilino)methyl]propanoic acid
CID 103236646
2-(3-acetamidoanilino)-N-(2,2,2-trifluoroethyl)acetamide
CID 37176536
N-[3-[(2-hydroxy-3-phenoxypropyl)amino]phenyl]acetamide
CID 23325745
N-[3-(3-phenylpropylamino)phenyl]acetamide
CID 3022474
3,3,3-trifluoro-2-[(naphthalen-1-ylamino)methyl]propanoic acid
CID 103231545
N-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]acetamide
CID 66510191
(2R)-3-(3-acetamidophenyl)-2-aminopropanoic acid
CID 135331594
acetic acid;N-[3-(propan-2-ylamino)phenyl]acetamide
CID 174839462
N-(3-acetamidophenyl)-2-hydroxy-2-methylpropanamide
CID 103429382
(E)-4-(3-acetamidoanilino)-3-methylbut-2-enoic acid
CID 103233899

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetamidoanilino)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(3-acetamidoanilino)methyl]-3,3,3-trifluoropropanoic acid (CID 103233912) is 2-[(3-acetamidoanilino)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(3-acetamidoanilino)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(3-acetamidoanilino)methyl]-3,3,3-trifluoropropanoic acid is CC(=O)Nc1cccc(NCC(C(=O)O)C(F)(F)F)c1.
What is the InChIKey of 2-[(3-acetamidoanilino)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is YKWUIEBMRFJRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-7(18)17-9-4-2-3-8(5-9)16-6-10(11(19)20)12(13,14)15/h2-5,10,16H,6H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(3-acetamidoanilino)methyl]-3,3,3-trifluoropropanoic acid?
2-[(3-acetamidoanilino)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 290.24 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetamidoanilino)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103233912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).