4-amino-4-oxo-3-[4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid

C17H14F3NO3 — CID 68837293

IUPAC4-amino-4-oxo-3-[4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid
SMILESNC(=O)C(CC(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H14F3NO3/c18-17(19,20)13-7-5-11(6-8-13)10-1-3-12(4-2-10)14(16(21)24)9-15(22)23/h1-8,14H,9H2,(H2,21,24)(H,22,23)
InChIKeyIDSRKDNNWDRCFV-UHFFFAOYSA-N
MW337.30 g/mol
LogP3.42
Rot. Bonds5

About 4-amino-4-oxo-3-[4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid

4-amino-4-oxo-3-[4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid (PubChem CID 68837293) has the molecular formula C17H14F3NO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is 4-amino-4-oxo-3-[4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-oxo-3-[4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid
PubChem CID68837293
Molecular FormulaC17H14F3NO3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC Name4-amino-4-oxo-3-[4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid
SMILESNC(=O)C(CC(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H14F3NO3/c18-17(19,20)13-7-5-11(6-8-13)10-1-3-12(4-2-10)14(16(21)24)9-15(22)23/h1-8,14H,9H2,(H2,21,24)(H,22,23)
InChIKeyIDSRKDNNWDRCFV-UHFFFAOYSA-N
XLogP3.42
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxo-3-[4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid?
The IUPAC name of 4-amino-4-oxo-3-[4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid (CID 68837293) is 4-amino-4-oxo-3-[4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-oxo-3-[4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-oxo-3-[4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid is NC(=O)C(CC(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-amino-4-oxo-3-[4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid?
The InChIKey is IDSRKDNNWDRCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3/c18-17(19,20)13-7-5-11(6-8-13)10-1-3-12(4-2-10)14(16(21)24)9-15(22)23/h1-8,14H,9H2,(H2,21,24)(H,22,23).
What are the key properties of 4-amino-4-oxo-3-[4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid?
4-amino-4-oxo-3-[4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid has a molecular weight of 337.30 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-oxo-3-[4-[4-(trifluoromethyl)phenyl]phenyl]butanoic acid is sourced from PubChem (CID 68837293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).