6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid

C14H16F3NO3 — CID 43529482

IUPAC6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
SMILESO=C(O)CCCCC(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO3/c15-14(16,17)11-5-3-4-10(8-11)9-18-12(19)6-1-2-7-13(20)21/h3-5,8H,1-2,6-7,9H2,(H,18,19)(H,20,21)
InChIKeyLCZGHELKHYEMRE-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.97
Rot. Bonds7

About 6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid

6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid (PubChem CID 43529482) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid.

Molecular Properties

Compound Name6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
PubChem CID43529482
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
SMILESO=C(O)CCCCC(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO3/c15-14(16,17)11-5-3-4-10(8-11)9-18-12(19)6-1-2-7-13(20)21/h3-5,8H,1-2,6-7,9H2,(H,18,19)(H,20,21)
InChIKeyLCZGHELKHYEMRE-UHFFFAOYSA-N
XLogP2.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-oxo-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 62880956
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
6-[(3-hydroxyphenyl)methylamino]-6-oxohexanoic acid
CID 110483460
6-(benzylamino)-6-oxohexanoic acid
CID 43529432
2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfonylacetic acid
CID 3767269
3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
3-(cyclopropylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 60842789
N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
CID 26887208
2-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 2569861
3-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 100765319
4-oxo-4-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 18168670
2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 159159618

Frequently Asked Questions

What is the IUPAC name of 6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid?
The IUPAC name of 6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid (CID 43529482) is 6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid.
What is the SMILES notation for 6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid?
The canonical SMILES for 6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid is O=C(O)CCCCC(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid?
The InChIKey is LCZGHELKHYEMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c15-14(16,17)11-5-3-4-10(8-11)9-18-12(19)6-1-2-7-13(20)21/h3-5,8H,1-2,6-7,9H2,(H,18,19)(H,20,21).
What are the key properties of 6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid?
6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid has a molecular weight of 303.28 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid is sourced from PubChem (CID 43529482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).