3,3,3-trifluoro-2-[(4-propan-2-yloxyanilino)methyl]propanoic acid

C13H16F3NO3 — CID 103236646

IUPAC3,3,3-trifluoro-2-[(4-propan-2-yloxyanilino)methyl]propanoic acid
SMILESCC(C)Oc1ccc(NCC(C(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO3/c1-8(2)20-10-5-3-9(4-6-10)17-7-11(12(18)19)13(14,15)16/h3-6,8,11,17H,7H2,1-2H3,(H,18,19)
InChIKeyFJPAJPOQQDPQKG-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.15
Rot. Bonds6

About 3,3,3-trifluoro-2-[(4-propan-2-yloxyanilino)methyl]propanoic acid

3,3,3-trifluoro-2-[(4-propan-2-yloxyanilino)methyl]propanoic acid (PubChem CID 103236646) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-propan-2-yloxyanilino)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-propan-2-yloxyanilino)methyl]propanoic acid
PubChem CID103236646
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name3,3,3-trifluoro-2-[(4-propan-2-yloxyanilino)methyl]propanoic acid
SMILESCC(C)Oc1ccc(NCC(C(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO3/c1-8(2)20-10-5-3-9(4-6-10)17-7-11(12(18)19)13(14,15)16/h3-6,8,11,17H,7H2,1-2H3,(H,18,19)
InChIKeyFJPAJPOQQDPQKG-UHFFFAOYSA-N
XLogP3.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoro-N'-hydroxy-2-[(4-propan-2-yloxyanilino)methyl]propanimidamide
CID 103369598
2-(4-propan-2-yloxyanilino)acetic acid
CID 28969819
1-(4-propan-2-yloxyanilino)propan-2-ol
CID 60884115
2-hydroxy-2-methyl-3-(4-propan-2-yloxyanilino)propanoic acid
CID 104643867
tert-butyl N-[2-(4-propan-2-yloxyanilino)ethyl]carbamate
CID 115671145
2-amino-3,3,3-trifluoro-2-methyl-N-(4-propan-2-yloxyphenyl)propanamide
CID 79797421
2-[[4-(difluoromethoxy)anilino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369607
2-methyl-3-(4-propan-2-yloxyanilino)butanoic acid
CID 79391626
methyl 2-acetamido-3-(4-propan-2-yloxyanilino)propanoate
CID 103236649
N,N'-bis(4-propan-2-yloxyphenyl)butanediamide
CID 17340345
3-methyl-1-N-(4-propan-2-yloxyphenyl)butane-1,2-diamine
CID 83945808
2-oxo-2-(4-propan-2-yloxyanilino)acetic acid
CID 28710622

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-propan-2-yloxyanilino)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(4-propan-2-yloxyanilino)methyl]propanoic acid (CID 103236646) is 3,3,3-trifluoro-2-[(4-propan-2-yloxyanilino)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-propan-2-yloxyanilino)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-propan-2-yloxyanilino)methyl]propanoic acid is CC(C)Oc1ccc(NCC(C(=O)O)C(F)(F)F)cc1.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-propan-2-yloxyanilino)methyl]propanoic acid?
The InChIKey is FJPAJPOQQDPQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-8(2)20-10-5-3-9(4-6-10)17-7-11(12(18)19)13(14,15)16/h3-6,8,11,17H,7H2,1-2H3,(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-[(4-propan-2-yloxyanilino)methyl]propanoic acid?
3,3,3-trifluoro-2-[(4-propan-2-yloxyanilino)methyl]propanoic acid has a molecular weight of 291.27 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-propan-2-yloxyanilino)methyl]propanoic acid is sourced from PubChem (CID 103236646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).