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

C15H21ClFNO2 — CID 114850982

IUPAC6-[(4-chloro-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
SMILESCC(C)(CCNCc1ccc(Cl)cc1F)CCC(=O)O
InChIInChI=1S/C15H21ClFNO2/c1-15(2,6-5-14(19)20)7-8-18-10-11-3-4-12(16)9-13(11)17/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyDVSJDEKFXISLBW-UHFFFAOYSA-N
MW301.79 g/mol
LogP3.85
Rot. Bonds8

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

6-[(4-chloro-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid (PubChem CID 114850982) has the molecular formula C15H21ClFNO2 and a molecular weight of 301.79 g/mol. Its IUPAC name is 6-[(4-chloro-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[(4-chloro-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
PubChem CID114850982
Molecular FormulaC15H21ClFNO2
Molecular Weight301.79 g/mol
Exact Mass301.12
IUPAC Name6-[(4-chloro-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
SMILESCC(C)(CCNCc1ccc(Cl)cc1F)CCC(=O)O
InChIInChI=1S/C15H21ClFNO2/c1-15(2,6-5-14(19)20)7-8-18-10-11-3-4-12(16)9-13(11)17/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyDVSJDEKFXISLBW-UHFFFAOYSA-N
XLogP3.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 53.85
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-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65289422
6-[(5-bromo-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287832
6-[(2-chlorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287822
6-[(4-chloro-3-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 106468535
6-[(2-cyano-4-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287131
6-[(5-fluoro-2-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287183
4-[(2,3-dichloro-4-fluorophenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127365
6-[(3-fluoro-4-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287200
6-[(2-methoxy-5-methylphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287390
6-[(4-ethylphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287724
N'-[(5-chloro-2-fluorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine
CID 115204907
3-[(4-chloro-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 115630959

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid?
The IUPAC name of 6-[(4-chloro-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid (CID 114850982) is 6-[(4-chloro-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid.
What is the SMILES notation for 6-[(4-chloro-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid?
The canonical SMILES for 6-[(4-chloro-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid is CC(C)(CCNCc1ccc(Cl)cc1F)CCC(=O)O.
What is the InChIKey of 6-[(4-chloro-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid?
The InChIKey is DVSJDEKFXISLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO2/c1-15(2,6-5-14(19)20)7-8-18-10-11-3-4-12(16)9-13(11)17/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20).
What are the key properties of 6-[(4-chloro-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid?
6-[(4-chloro-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid has a molecular weight of 301.79 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid is sourced from PubChem (CID 114850982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).