3,3,3-trifluoro-2-[(naphthalen-1-ylamino)methyl]propanoic acid

C14H12F3NO2 — CID 103231545

IUPAC3,3,3-trifluoro-2-[(naphthalen-1-ylamino)methyl]propanoic acid
SMILESO=C(O)C(CNc1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C14H12F3NO2/c15-14(16,17)11(13(19)20)8-18-12-7-3-5-9-4-1-2-6-10(9)12/h1-7,11,18H,8H2,(H,19,20)
InChIKeyZRJIEEHSZFKBQT-UHFFFAOYSA-N
MW283.25 g/mol
LogP3.51
Rot. Bonds4

About 3,3,3-trifluoro-2-[(naphthalen-1-ylamino)methyl]propanoic acid

3,3,3-trifluoro-2-[(naphthalen-1-ylamino)methyl]propanoic acid (PubChem CID 103231545) has the molecular formula C14H12F3NO2 and a molecular weight of 283.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(naphthalen-1-ylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(naphthalen-1-ylamino)methyl]propanoic acid
PubChem CID103231545
Molecular FormulaC14H12F3NO2
Molecular Weight283.25 g/mol
Exact Mass283.08
IUPAC Name3,3,3-trifluoro-2-[(naphthalen-1-ylamino)methyl]propanoic acid
SMILESO=C(O)C(CNc1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C14H12F3NO2/c15-14(16,17)11(13(19)20)8-18-12-7-3-5-9-4-1-2-6-10(9)12/h1-7,11,18H,8H2,(H,19,20)
InChIKeyZRJIEEHSZFKBQT-UHFFFAOYSA-N
XLogP3.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(naphthalen-1-ylamino)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(naphthalen-1-ylamino)methyl]propanoic acid (CID 103231545) is 3,3,3-trifluoro-2-[(naphthalen-1-ylamino)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(naphthalen-1-ylamino)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(naphthalen-1-ylamino)methyl]propanoic acid is O=C(O)C(CNc1cccc2ccccc12)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(naphthalen-1-ylamino)methyl]propanoic acid?
The InChIKey is ZRJIEEHSZFKBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2/c15-14(16,17)11(13(19)20)8-18-12-7-3-5-9-4-1-2-6-10(9)12/h1-7,11,18H,8H2,(H,19,20).
What are the key properties of 3,3,3-trifluoro-2-[(naphthalen-1-ylamino)methyl]propanoic acid?
3,3,3-trifluoro-2-[(naphthalen-1-ylamino)methyl]propanoic acid has a molecular weight of 283.25 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(naphthalen-1-ylamino)methyl]propanoic acid is sourced from PubChem (CID 103231545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).