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

C15H18F3NO3 — CID 119221372

IUPAC3-[3-[3-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CC(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3NO3/c1-9(6-13(20)19-10(2)7-14(21)22)11-4-3-5-12(8-11)15(16,17)18/h3-5,8-10H,6-7H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyMRGMQYCOMMXWQX-UHFFFAOYSA-N
MW317.31 g/mol
LogP3.18
Rot. Bonds6

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

3-[3-[3-(trifluoromethyl)phenyl]butanoylamino]butanoic acid (PubChem CID 119221372) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is 3-[3-[3-(trifluoromethyl)phenyl]butanoylamino]butanoic acid.

Molecular Properties

Compound Name3-[3-[3-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
PubChem CID119221372
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Name3-[3-[3-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CC(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3NO3/c1-9(6-13(20)19-10(2)7-14(21)22)11-4-3-5-12(8-11)15(16,17)18/h3-5,8-10H,6-7H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyMRGMQYCOMMXWQX-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

(2R)-2-[[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid
CID 129415123
3-[3-[4-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221603
(3S)-N-(3-acetamidopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide
CID 95632661
N-(3-aminopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 119405227
4-amino-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66099186
3-amino-3-phenyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide;hydrochloride
CID 119948966
2-(propan-2-ylamino)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 60683177
3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221373
2-[2-oxo-2-[1-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]sulfanylacetic acid
CID 115575103
2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid
CID 119228621
N-[(4-hydroxyoxan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]butanamide
CID 111486072
3-(diethylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 64527201

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(trifluoromethyl)phenyl]butanoylamino]butanoic acid?
The IUPAC name of 3-[3-[3-(trifluoromethyl)phenyl]butanoylamino]butanoic acid (CID 119221372) is 3-[3-[3-(trifluoromethyl)phenyl]butanoylamino]butanoic acid.
What is the SMILES notation for 3-[3-[3-(trifluoromethyl)phenyl]butanoylamino]butanoic acid?
The canonical SMILES for 3-[3-[3-(trifluoromethyl)phenyl]butanoylamino]butanoic acid is CC(CC(=O)O)NC(=O)CC(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-[3-(trifluoromethyl)phenyl]butanoylamino]butanoic acid?
The InChIKey is MRGMQYCOMMXWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-9(6-13(20)19-10(2)7-14(21)22)11-4-3-5-12(8-11)15(16,17)18/h3-5,8-10H,6-7H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-[3-[3-(trifluoromethyl)phenyl]butanoylamino]butanoic acid?
3-[3-[3-(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-[3-(trifluoromethyl)phenyl]butanoylamino]butanoic acid is sourced from PubChem (CID 119221372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).