6-[(2-cyano-4-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid

C16H21FN2O2 — CID 65287131

IUPAC6-[(2-cyano-4-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
SMILESCC(C)(CCNCc1ccc(F)cc1C#N)CCC(=O)O
InChIInChI=1S/C16H21FN2O2/c1-16(2,6-5-15(20)21)7-8-19-11-12-3-4-14(17)9-13(12)10-18/h3-4,9,19H,5-8,11H2,1-2H3,(H,20,21)
InChIKeyZTVKWVBUNRJBQE-UHFFFAOYSA-N
MW292.35 g/mol
LogP3.07
Rot. Bonds8

About 6-[(2-cyano-4-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid

6-[(2-cyano-4-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid (PubChem CID 65287131) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 6-[(2-cyano-4-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[(2-cyano-4-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
PubChem CID65287131
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name6-[(2-cyano-4-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
SMILESCC(C)(CCNCc1ccc(F)cc1C#N)CCC(=O)O
InChIInChI=1S/C16H21FN2O2/c1-16(2,6-5-15(20)21)7-8-19-11-12-3-4-14(17)9-13(12)10-18/h3-4,9,19H,5-8,11H2,1-2H3,(H,20,21)
InChIKeyZTVKWVBUNRJBQE-UHFFFAOYSA-N
XLogP3.07
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(5-fluoro-2-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287183
6-[(4-chloro-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 114850982
6-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65289422
6-[(5-bromo-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287832
(2-cyano-4-fluorophenyl)methylcarbamic acid
CID 67439404
6-(4-cyano-3-methylanilino)-4,4-dimethylhexanoic acid
CID 81274513
6-[(2-chlorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287822
6-[(4-ethylphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287724
7-(2-cyano-4-fluoroanilino)heptanoic acid
CID 63663443
6-(2-cyano-4-fluoroanilino)hexanoic acid
CID 63663440
6-[(4-chloro-3-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 106468535
6-[(2-methoxy-5-methylphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287390

Frequently Asked Questions

What is the IUPAC name of 6-[(2-cyano-4-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid?
The IUPAC name of 6-[(2-cyano-4-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid (CID 65287131) is 6-[(2-cyano-4-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid.
What is the SMILES notation for 6-[(2-cyano-4-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid?
The canonical SMILES for 6-[(2-cyano-4-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid is CC(C)(CCNCc1ccc(F)cc1C#N)CCC(=O)O.
What is the InChIKey of 6-[(2-cyano-4-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid?
The InChIKey is ZTVKWVBUNRJBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-16(2,6-5-15(20)21)7-8-19-11-12-3-4-14(17)9-13(12)10-18/h3-4,9,19H,5-8,11H2,1-2H3,(H,20,21).
What are the key properties of 6-[(2-cyano-4-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid?
6-[(2-cyano-4-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid has a molecular weight of 292.35 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-cyano-4-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid is sourced from PubChem (CID 65287131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).