2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid

C20H23ClFNO3 — CID 66528375

IUPAC2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCc1ccc(OCc2c(F)cccc2Cl)cc1)C(=O)O
InChIInChI=1S/C20H23ClFNO3/c1-13(2)10-19(20(24)25)23-11-14-6-8-15(9-7-14)26-12-16-17(21)4-3-5-18(16)22/h3-9,13,19,23H,10-12H2,1-2H3,(H,24,25)
InChIKeyHZBRSXICILDQJK-UHFFFAOYSA-N
MW379.86 g/mol
LogP4.65
Rot. Bonds9

About 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid

2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid (PubChem CID 66528375) has the molecular formula C20H23ClFNO3 and a molecular weight of 379.86 g/mol. Its IUPAC name is 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
PubChem CID66528375
Molecular FormulaC20H23ClFNO3
Molecular Weight379.86 g/mol
Exact Mass379.14
IUPAC Name2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCc1ccc(OCc2c(F)cccc2Cl)cc1)C(=O)O
InChIInChI=1S/C20H23ClFNO3/c1-13(2)10-19(20(24)25)23-11-14-6-8-15(9-7-14)26-12-16-17(21)4-3-5-18(16)22/h3-9,13,19,23H,10-12H2,1-2H3,(H,24,25)
InChIKeyHZBRSXICILDQJK-UHFFFAOYSA-N
XLogP4.65
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.86
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid with MolForge

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Related Compounds

N-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]propan-2-amine
CID 39443756
2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66528389
2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528329
2-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66533665
2-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66528396
3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880366
2-[[4-(carboxymethoxy)phenyl]methylamino]-4-methylpentanoic acid
CID 102535707
2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 81145122
1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]propan-2-amine
CID 61496605
2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66536555
2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-4-methylpentanoic acid
CID 122044121
methyl (2R)-2-amino-3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-methylpropanoate
CID 175813154

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid (CID 66528375) is 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid is CC(C)CC(NCc1ccc(OCc2c(F)cccc2Cl)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid?
The InChIKey is HZBRSXICILDQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFNO3/c1-13(2)10-19(20(24)25)23-11-14-6-8-15(9-7-14)26-12-16-17(21)4-3-5-18(16)22/h3-9,13,19,23H,10-12H2,1-2H3,(H,24,25).
What are the key properties of 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid?
2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid has a molecular weight of 379.86 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 66528375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).