2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-4-methylpentanoic acid

C16H19F6NO3 — CID 122044121

IUPAC2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCc1ccc(OC(F)(F)C(F)C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C16H19F6NO3/c1-9(2)7-12(13(24)25)23-8-10-3-5-11(6-4-10)26-16(21,22)14(17)15(18,19)20/h3-6,9,12,14,23H,7-8H2,1-2H3,(H,24,25)
InChIKeyHICJDJVYUSTRFL-UHFFFAOYSA-N
MW387.32 g/mol
LogP4.15
Rot. Bonds9

About 2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-4-methylpentanoic acid

2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-4-methylpentanoic acid (PubChem CID 122044121) has the molecular formula C16H19F6NO3 and a molecular weight of 387.32 g/mol. Its IUPAC name is 2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-4-methylpentanoic acid
PubChem CID122044121
Molecular FormulaC16H19F6NO3
Molecular Weight387.32 g/mol
Exact Mass387.13
IUPAC Name2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCc1ccc(OC(F)(F)C(F)C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C16H19F6NO3/c1-9(2)7-12(13(24)25)23-8-10-3-5-11(6-4-10)26-16(21,22)14(17)15(18,19)20/h3-6,9,12,14,23H,7-8H2,1-2H3,(H,24,25)
InChIKeyHICJDJVYUSTRFL-UHFFFAOYSA-N
XLogP4.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]pentanoic acid
CID 122039805
2-[[4-(carboxymethoxy)phenyl]methylamino]-4-methylpentanoic acid
CID 102535707
4-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid
CID 122126742
(2S)-4-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pentanoic acid
CID 119361872
2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66528389
(2S)-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanoic acid
CID 83194888
2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66528375
2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 81145122
(2S)-4-methyl-2-(naphthalen-2-ylmethylamino)pentanoic acid
CID 102164167
2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 134162201
(2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 120510495
(2S)-2-[(4-cyclobutylphenyl)methylamino]-4-methylpentanoic acid
CID 122037087

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-4-methylpentanoic acid (CID 122044121) is 2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-4-methylpentanoic acid is CC(C)CC(NCc1ccc(OC(F)(F)C(F)C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-4-methylpentanoic acid?
The InChIKey is HICJDJVYUSTRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F6NO3/c1-9(2)7-12(13(24)25)23-8-10-3-5-11(6-4-10)26-16(21,22)14(17)15(18,19)20/h3-6,9,12,14,23H,7-8H2,1-2H3,(H,24,25).
What are the key properties of 2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-4-methylpentanoic acid?
2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-4-methylpentanoic acid has a molecular weight of 387.32 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122044121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).