5-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pentanoic acid

C14H18F3NO2 — CID 118457380

IUPAC5-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pentanoic acid
SMILESCN(CCCCC(=O)O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO2/c1-18(9-3-2-4-13(19)20)10-11-5-7-12(8-6-11)14(15,16)17/h5-8H,2-4,9-10H2,1H3,(H,19,20)
InChIKeyNEOOZTMITVUFHG-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.39
Rot. Bonds7

About 5-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pentanoic acid

5-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pentanoic acid (PubChem CID 118457380) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is 5-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pentanoic acid
PubChem CID118457380
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name5-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pentanoic acid
SMILESCN(CCCCC(=O)O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO2/c1-18(9-3-2-4-13(19)20)10-11-5-7-12(8-6-11)14(15,16)17/h5-8H,2-4,9-10H2,1H3,(H,19,20)
InChIKeyNEOOZTMITVUFHG-UHFFFAOYSA-N
XLogP3.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]heptanoic acid
CID 22246978
5-[benzyl(methyl)amino]pentanoic acid
CID 28972352
4-[(4-hydroxyphenyl)methyl-methylamino]butanoic acid
CID 65068076
6,6-dimethyl-7-[4-(trifluoromethyl)phenyl]heptanoic acid
CID 91192334
2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid
CID 55031151
3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid
CID 62231889
4-[(4-carbamoylphenyl)methyl-methylamino]butanoic acid
CID 55005830
6-[(4-fluorophenyl)methyl-methylamino]hexan-2-one
CID 62029803
N-methyl-4-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzamide
CID 42540672
6-oxo-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 62880956
N-methyl-3-pyridin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 171910025
3-[4-[[butyl(methyl)amino]methyl]phenyl]propanoic acid
CID 84758649

Frequently Asked Questions

What is the IUPAC name of 5-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pentanoic acid?
The IUPAC name of 5-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pentanoic acid (CID 118457380) is 5-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pentanoic acid.
What is the SMILES notation for 5-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pentanoic acid?
The canonical SMILES for 5-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pentanoic acid is CN(CCCCC(=O)O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pentanoic acid?
The InChIKey is NEOOZTMITVUFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-18(9-3-2-4-13(19)20)10-11-5-7-12(8-6-11)14(15,16)17/h5-8H,2-4,9-10H2,1H3,(H,19,20).
What are the key properties of 5-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pentanoic acid?
5-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pentanoic acid has a molecular weight of 289.30 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pentanoic acid is sourced from PubChem (CID 118457380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).