3-[3-[4-(trifluoromethyl)phenyl]butanoylamino]butanoic acid

C15H18F3NO3 — CID 119221603

IUPAC3-[3-[4-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CC(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO3/c1-9(7-13(20)19-10(2)8-14(21)22)11-3-5-12(6-4-11)15(16,17)18/h3-6,9-10H,7-8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyTYNZGFNASAPRCU-UHFFFAOYSA-N
MW317.31 g/mol
LogP3.18
Rot. Bonds6

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

3-[3-[4-(trifluoromethyl)phenyl]butanoylamino]butanoic acid (PubChem CID 119221603) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is 3-[3-[4-(trifluoromethyl)phenyl]butanoylamino]butanoic acid.

Molecular Properties

Compound Name3-[3-[4-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
PubChem CID119221603
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Name3-[3-[4-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CC(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO3/c1-9(7-13(20)19-10(2)8-14(21)22)11-3-5-12(6-4-11)15(16,17)18/h3-6,9-10H,7-8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyTYNZGFNASAPRCU-UHFFFAOYSA-N
XLogP3.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-[3-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221372
methyl 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]pentanoate
CID 60584177
3-amino-4-methyl-6-[4-(trifluoromethyl)phenyl]heptanoic acid
CID 11174169
3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221373
N-(2-amino-2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]butanamide
CID 119528728
(3R)-N-(4-amino-4-oxobutyl)-3-[4-(trifluoromethyl)phenyl]butanamide
CID 94676198
4-[3-[4-(trifluoromethyl)phenyl]butanoylamino]cyclohexane-1-carboxylic acid
CID 119230390
tert-butyl N-[2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]ethyl]carbamate
CID 71685048
2-(methylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 43711973
N-(1-bromopropan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 114310617
3-[4-(1,1-difluorobutyl)phenyl]butanoic acid
CID 116992163
3-amino-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 119949428

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(trifluoromethyl)phenyl]butanoylamino]butanoic acid?
The IUPAC name of 3-[3-[4-(trifluoromethyl)phenyl]butanoylamino]butanoic acid (CID 119221603) is 3-[3-[4-(trifluoromethyl)phenyl]butanoylamino]butanoic acid.
What is the SMILES notation for 3-[3-[4-(trifluoromethyl)phenyl]butanoylamino]butanoic acid?
The canonical SMILES for 3-[3-[4-(trifluoromethyl)phenyl]butanoylamino]butanoic acid is CC(CC(=O)O)NC(=O)CC(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[3-[4-(trifluoromethyl)phenyl]butanoylamino]butanoic acid?
The InChIKey is TYNZGFNASAPRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-9(7-13(20)19-10(2)8-14(21)22)11-3-5-12(6-4-11)15(16,17)18/h3-6,9-10H,7-8H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-[3-[4-(trifluoromethyl)phenyl]butanoylamino]butanoic acid?
3-[3-[4-(trifluoromethyl)phenyl]butanoylamino]butanoic acid has a molecular weight of 317.31 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(trifluoromethyl)phenyl]butanoylamino]butanoic acid is sourced from PubChem (CID 119221603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).