6-oxo-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanoic acid

C14H16F3NO3 — CID 62880956

IUPAC6-oxo-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanoic acid
SMILESO=C(O)CCCCC(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO3/c15-14(16,17)11-7-5-10(6-8-11)9-18-12(19)3-1-2-4-13(20)21/h5-8H,1-4,9H2,(H,18,19)(H,20,21)
InChIKeyNMPOSYBGABJBJA-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.97
Rot. Bonds7

About 6-oxo-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanoic acid

6-oxo-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanoic acid (PubChem CID 62880956) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 6-oxo-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanoic acid.

Molecular Properties

Compound Name6-oxo-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanoic acid
PubChem CID62880956
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name6-oxo-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanoic acid
SMILESO=C(O)CCCCC(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO3/c15-14(16,17)11-7-5-10(6-8-11)9-18-12(19)3-1-2-4-13(20)21/h5-8H,1-4,9H2,(H,18,19)(H,20,21)
InChIKeyNMPOSYBGABJBJA-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

5-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 114014911
7-sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]heptanamide
CID 118721865
6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 43529482
6-[[4-(hydroxymethyl)phenyl]methylamino]-6-oxohexanoic acid
CID 107229596
6-(benzylamino)-6-oxohexanoic acid
CID 43529432
3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 110480479
2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 16757561
N-[[4-(trifluoromethyl)phenyl]methyl]but-3-enamide
CID 59536949
3-(tert-butylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 62879787
3-(ethylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 55129127
3-amino-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 62880466
2-acetamido-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 143901871

Frequently Asked Questions

What is the IUPAC name of 6-oxo-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanoic acid?
The IUPAC name of 6-oxo-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanoic acid (CID 62880956) is 6-oxo-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanoic acid.
What is the SMILES notation for 6-oxo-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanoic acid?
The canonical SMILES for 6-oxo-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanoic acid is O=C(O)CCCCC(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-oxo-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanoic acid?
The InChIKey is NMPOSYBGABJBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c15-14(16,17)11-7-5-10(6-8-11)9-18-12(19)3-1-2-4-13(20)21/h5-8H,1-4,9H2,(H,18,19)(H,20,21).
What are the key properties of 6-oxo-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanoic acid?
6-oxo-6-[[4-(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-[[4-(trifluoromethyl)phenyl]methylamino]hexanoic acid is sourced from PubChem (CID 62880956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).